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

• ChemBase ID: 190274
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)O)cc1)C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18O5/c1-11-12(2)20(23)25-18-13(3)17(9-8-16(11)18)24-10-14-4-6-15(7-5-14)19(21)22/h4-9H,10H2,1-3H3,(H,21,22)
• InChIKey: VRBFEHQWMDKTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246184
• PubChem CID: 905051

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7670245
• LogD (pH = 7.4): 1.0942907
• Log P: 4.2161107
• Molar Refractivity: 93.5609 cm^3
• Polarizability: 35.583344 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds