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

• ChemBase ID: 196156
• Molecular Formular: C21H18ClFO5
• Molecular Mass: 404.8160232
• Monoisotopic Mass: 404.08267958
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)F)Cl)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H18ClFO5/c1-11-15-5-7-18(27-10-13-3-4-14(23)9-17(13)22)12(2)20(15)28-21(26)16(11)6-8-19(24)25/h3-5,7,9H,6,8,10H2,1-2H3,(H,24,25)
• InChIKey: OMRCSNLSOOQENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252066
• PubChem CID: 1800215

CALCULATED PROPERTIES

• Acid pKa: 3.797776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1698265
• LogD (pH = 7.4): 1.6107676
• Log P: 4.8741703
• Molar Refractivity: 102.1933 cm^3
• Polarizability: 39.07964 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