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

• ChemBase ID: 197738
• Molecular Formular: C20H17ClO5
• Molecular Mass: 372.79898
• Monoisotopic Mass: 372.07645132
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(Cl)ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C20H17ClO5/c1-12-16-6-5-15(25-11-13-3-2-4-14(21)9-13)10-18(16)26-20(24)17(12)7-8-19(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,22,23)
• InChIKey: ANHTWWSBEFLUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253648
• PubChem CID: 1295423

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.6510515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3719616
• LogD (pH = 7.4): 0.89351124
• Log P: 4.2180467
• Molar Refractivity: 96.9357 cm^3
• Polarizability: 37.58075 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds