2-(2-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}phenoxy)acetic acid

• ChemBase ID: 227573
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C\1(=C/c2c(OCC(=O)O)cccc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccccc1OCC(=O)O)/C2=O
• InChI: InChI=1S/C20H18O6/c1-24-17-9-13-8-14(20(23)15(13)10-18(17)25-2)7-12-5-3-4-6-16(12)26-11-19(21)22/h3-7,9-10H,8,11H2,1-2H3,(H,21,22)/b14-7-
• InChIKey: KCFFGIBYGPUBIR-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[(2Z)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}phenoxyacetic acid

Database IDs

• PubChem SID: 164283483
• PubChem CID: 71754701

CALCULATED PROPERTIES

• Acid pKa: 3.289025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.70270693
• LogD (pH = 7.4): -0.53243005
• Log P: 2.895972
• Molar Refractivity: 95.3463 cm^3
• Polarizability: 36.372547 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds