4-[({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]benzoic acid

• ChemBase ID: 191123
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1ccc(C(=O)O)cc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H18O6/c1-13-20(28-12-14-3-5-15(6-4-14)22(24)25)10-9-18-17-8-7-16(27-2)11-19(17)23(26)29-21(13)18/h3-11H,12H2,1-2H3,(H,24,25)
• InChIKey: RYAFDNHYHGHKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]benzoic acid
• IUPAC Traditional name: 4-[({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)methyl]benzoic acid

Database IDs

• PubChem SID: 164247033
• PubChem CID: 1761979

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.056376
• LogD (pH = 7.4): 1.3836422
• Log P: 4.505462
• Molar Refractivity: 106.7755 cm^3
• Polarizability: 41.814762 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds