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

• ChemBase ID: 193886
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(OC)cccc1)CCC(=O)O
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C21H20O6/c1-13-16-8-7-15(26-12-14-5-3-4-6-18(14)25-2)11-19(16)27-21(24)17(13)9-10-20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: FZHPRLXSPFNHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249796
• PubChem CID: 1798115

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6102078
• LogD (pH = 7.4): 0.13178052
• Log P: 3.4563308
• Molar Refractivity: 98.5941 cm^3
• Polarizability: 38.218655 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6510122

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds