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

• ChemBase ID: 194460
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C21H20O6/c1-13-17-8-7-16(26-12-14-3-5-15(25-2)6-4-14)11-19(17)27-21(24)18(13)9-10-20(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: MDKUIGQGRBSJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250370
• PubChem CID: 2927077

CALCULATED PROPERTIES

• Acid pKa: 3.651052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6102461
• LogD (pH = 7.4): 0.13179545
• Log P: 3.4563308
• Molar Refractivity: 98.5941 cm^3
• Polarizability: 38.21835 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds