4-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid

• ChemBase ID: 187859
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)O)cc1)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(C)c(OCc3ccc(cc3)C(=O)O)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C26H22O5/c1-16-21-12-13-23(30-15-19-8-10-20(11-9-19)25(27)28)17(2)24(21)31-26(29)22(16)14-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,27,28)
• InChIKey: WMCRRCLOPCJDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]methyl}benzoic acid

Database IDs

• PubChem SID: 164243769
• PubChem CID: 1773162

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.345397
• LogD (pH = 7.4): 2.6726635
• Log P: 5.7944837
• Molar Refractivity: 118.2569 cm^3
• Polarizability: 45.1674 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds