3-{7-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 196778
• Molecular Formular: C20H16ClFO5
• Molecular Mass: 390.7894432
• Monoisotopic Mass: 390.06702951
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(F)cccc1Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H16ClFO5/c1-11-13-6-5-12(26-10-15-16(21)3-2-4-17(15)22)9-18(13)27-20(25)14(11)7-8-19(23)24/h2-6,9H,7-8,10H2,1H3,(H,23,24)
• InChIKey: CCYWZEOTRJPJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC Traditional name: 3-{7-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl}propanoic acid

Database IDs

• PubChem SID: 164252688
• PubChem CID: 1749577

CALCULATED PROPERTIES

• Acid pKa: 3.6509862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5146005
• LogD (pH = 7.4): 1.0361886
• Log P: 4.360749
• Molar Refractivity: 97.1521 cm^3
• Polarizability: 37.323494 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