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

• ChemBase ID: 198173
• Molecular Formular: C21H19ClO5
• Molecular Mass: 386.82556
• Monoisotopic Mass: 386.09210139
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(Cl)cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClO5/c1-12-16-7-9-18(26-11-14-3-5-15(22)6-4-14)13(2)20(16)27-21(25)17(12)8-10-19(23)24/h3-7,9H,8,10-11H2,1-2H3,(H,23,24)
• InChIKey: BWHVIQLWQCRKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254083
• PubChem CID: 1752612

CALCULATED PROPERTIES

• Acid pKa: 3.7977962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.027144
• LogD (pH = 7.4): 1.4680749
• Log P: 4.731468
• Molar Refractivity: 101.9769 cm^3
• Polarizability: 39.34159 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds