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

• ChemBase ID: 197435
• Molecular Formular: C21H19FO5
• Molecular Mass: 370.3709632
• Monoisotopic Mass: 370.12165193
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(F)ccc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)F
• InChI: InChI=1S/C21H19FO5/c1-12-16-6-8-18(26-11-14-4-3-5-15(22)10-14)13(2)20(16)27-21(25)17(12)7-9-19(23)24/h3-6,8,10H,7,9,11H2,1-2H3,(H,23,24)
• InChIKey: VBMVLYJVXSFEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253345
• PubChem CID: 1751097

CALCULATED PROPERTIES

• Acid pKa: 3.7977955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5658007
• LogD (pH = 7.4): 1.0067319
• Log P: 4.2701254
• Molar Refractivity: 97.3885 cm^3
• Polarizability: 37.15047 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