3-{4,8-dimethyl-7-[(3-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 197808
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(ccc1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)C
• InChI: InChI=1S/C22H22O5/c1-13-5-4-6-16(11-13)12-26-19-9-7-17-14(2)18(8-10-20(23)24)22(25)27-21(17)15(19)3/h4-7,9,11H,8,10,12H2,1-3H3,(H,23,24)
• InChIKey: MLBLCHZEWMIPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4,8-dimethyl-7-[(3-methylphenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC Traditional name: 3-{4,8-dimethyl-7-[(3-methylphenyl)methoxy]-2-oxochromen-3-yl}propanoic acid

Database IDs

• PubChem SID: 164253718
• PubChem CID: 1751932

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.9365206
• LogD (pH = 7.4): 1.3774515
• Log P: 4.640845
• Molar Refractivity: 102.2133 cm^3
• Polarizability: 39.21458 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.797796
• H Acceptors: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds