Compound: Isoxaben
SMILES: O=C(Nc1onc(c1)C(CC)(CC)C)c2c(OC)cccc2OC
InChIKey: PMHURSZHKKJGBM-UHFFFAOYSA-N
Synonyms: Isoxaben, 82558-50-7, Benzamizole, Flexidor, Gallery, Cent 7, Prolan (herbicide), Compound 121607, EL 107, 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide, EL-107, DTXSID8024159, NA 8318, N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide, SNAPSHOT, 2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide, 101V41EEA4, DTXCID704159, CHEBI:63956, NA-8318, N-(3-(1-Ethyl-1-methylpropyl)-1,2-oxazol-5-yl)-2,6-dimethoxybenzamide, N-[3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxybenzamide, Benzamide, N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxy-, Benzamide, N-[3-(1-ethyl-1-methylpropyl)-5-isoxazolyl]-2,6-dimethoxy-, 2,6-dimethoxy-N-(3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl)benzamide, N-[3-(1-ethyl-1-methylpropyl]-5-isoxazolyl]-2,6-dimethoxybenzamide, RefChem:792445, 407-190-8, Prolan, X-Pand, EL 107;NA 8318;Flexidor, Benzamide, 2,6-dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)-, MFCD00072433, Caswell No. 419F, Isoxaben [BSI:ISO], CAS-82558-50-7, HSDB 6691, EPA Pesticide Chemical Code 125851, UNII-101V41EEA4, Knot out, ISOXABEN [HSDB], ISOXABEN [ISO], ISOXABEN [MI], N-(3-(1-Ethyl-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide, EC 407-190-8, SCHEMBL54432, orb1696891, CHEMBL2142789, PMHURSZHKKJGBM-UHFFFAOYSA-, GLXC-20412, 2,6-Dimethoxy-N-[3-(3-methyl-3-pentyl)-5-isoxazolyl]benzamide, MSK22410, Tox21_201574, Tox21_300696, EBC-08416, AKOS040752134, NCGC00164275-01, NCGC00164275-02, NCGC00164275-03, NCGC00164275-04, NCGC00254604-01, NCGC00259123-01, SY403561, DB-056630, HY-118852, Isoxaben, PESTANAL(R), analytical standard, NS00000671, C18504, H27818, Q2677285, Z3300495023, N-[3-(1-ethyl-1-methyl-propyl)isoxazol-5-yl]-2,6-dimethoxy-benzamide, InChI=1/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
Theoretical properties:
molecular_formula: C18H24N2O4
molecular_weight: 332.4 g/mol
exact_mass: 332.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 73.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White crystalline solid
color: White crystalline solid
odor: Mild aromatic odor
melting_point: 176-179 °C
solubility: Slight solubility in organic solvents (methanol, ethyl acetate, dichloromethane, acetonitrile)
vapor_pressure: 4.13X10-9 mm Hg at 25 °C
Descriptions:
pubchem: Isoxaben is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of benzamides and a member of isoxazoles.
chebi: A benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine.
chembl: ISOXABEN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoxaben (N-[3-(1-ethyl-1-methylpropyl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide) is an herbicide from the benzamide and isoxazole family.
It is intended for use in vineyards and tree nut orchards for the preemergence control of broadleaf weeds.