Molecule ID: 118770

IUPAC Name: 2-propan-2-yloxycarbonylbenzoic acid

Description: The molecule is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isopropanol. It has a role as an anti-estrogen and a human xenobiotic metabolite. It is a phthalic acid monoester and an isopropyl ester. It derives from a propan-2-ol.

SMILES: CC(C)OC(=O)c1ccccc1C(=O)O

SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 1.7