2-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid

• ChemBase ID: 195545
• Molecular Formular: C24H26O5
• Molecular Mass: 394.46024
• Monoisotopic Mass: 394.17802393
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C24H26O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-28-18-7-8-19-17(6)20(10-23(25)26)24(27)29-22(19)9-18/h7-9H,10-11H2,1-6H3,(H,25,26)
• InChIKey: INOSPZAMIUOTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]chromen-3-yl}acetic acid

Database IDs

• PubChem SID: 164251455
• PubChem CID: 1749175

CALCULATED PROPERTIES

• Acid pKa: 3.4592564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7057316
• LogD (pH = 7.4): 2.3493824
• Log P: 5.7365403
• Molar Refractivity: 112.7359 cm^3
• Polarizability: 42.661198 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds