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

• ChemBase ID: 227594
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: C\1(=C/c2oc(c3c(C(=O)O)cccc3)cc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc(o1)c1ccccc1C(=O)O)/C2=O
• InChI: InChI=1S/C23H18O6/c1-27-20-11-13-9-14(22(24)18(13)12-21(20)28-2)10-15-7-8-19(29-15)16-5-3-4-6-17(16)23(25)26/h3-8,10-12H,9H2,1-2H3,(H,25,26)/b14-10-
• InChIKey: DFIUVSLQXVAGDF-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283504
• PubChem CID: 71754721

CALCULATED PROPERTIES

• Acid pKa: 3.3306413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7069776
• LogD (pH = 7.4): 0.4412876
• Log P: 3.860716
• Molar Refractivity: 107.4593 cm^3
• Polarizability: 41.62238 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds