Molecule ID: 45380432

IUPAC Name: methyl (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate

Description: The molecule is a member of the class of coumarins that is the methyl ester of (2E)-2-(2-{[(3-butyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of coumarins, a methyl ester and a methoxyacrylate strobilurin antifungal agent.

SMILES: CCCCc1c(C)c2ccc(OCc3ccccc3/C(=C\OC)C(=O)OC)cc2oc1=O

SELFIES: [C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=Branch1][Ring2][=C][\O][C][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][=Branch1][O][C][Ring2][Ring1][O][=O]

InChI: InChI=1S/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3/b23-16+

Molecular Properties:
- Polar Surface Area: 71.1 Ų
- LogP: 5.2