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

• ChemBase ID: 197863
• Molecular Formular: C21H19ClO5
• Molecular Mass: 386.82556
• Monoisotopic Mass: 386.09210139
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(Cl)cccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1Cl
• InChI: InChI=1S/C21H19ClO5/c1-12-15-7-9-18(26-11-14-5-3-4-6-17(14)22)13(2)20(15)27-21(25)16(12)8-10-19(23)24/h3-7,9H,8,10-11H2,1-2H3,(H,23,24)
• InChIKey: NENBDFQKXWUNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253773
• PubChem CID: 1801772

CALCULATED PROPERTIES

• Acid pKa: 3.797776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0271246
• LogD (pH = 7.4): 1.4680657
• Log P: 4.731468
• Molar Refractivity: 101.9769 cm^3
• Polarizability: 39.34755 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