4-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}benzoic acid

• ChemBase ID: 228050
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C/c2ccc(C(=O)O)cc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc(cc1)C(=O)O)/C2=O
• InChI: InChI=1S/C19H16O5/c1-23-16-9-13-8-14(18(20)15(13)10-17(16)24-2)7-11-3-5-12(6-4-11)19(21)22/h3-7,9-10H,8H2,1-2H3,(H,21,22)/b14-7-
• InChIKey: QXHBIBDHMSLBHT-AUWJEWJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2Z)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(2Z)-5,6-dimethoxy-1-oxo-3H-inden-2-ylidene]methyl}benzoic acid

Database IDs

• PubChem SID: 164283960
• PubChem CID: 71755168

CALCULATED PROPERTIES

• Polarizability: 33.808586 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.099896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8194009
• LogD (pH = 7.4): 0.13423854
• Log P: 3.233243
• Molar Refractivity: 90.0547 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds