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

• ChemBase ID: 197212
• Molecular Formular: C20H17FO5
• Molecular Mass: 356.3443832
• Monoisotopic Mass: 356.10600186
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(F)ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)F
• InChI: InChI=1S/C20H17FO5/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: KBOOKDQRFNJQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253122
• PubChem CID: 1750639

CALCULATED PROPERTIES

• Acid pKa: 3.6510513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9106187
• LogD (pH = 7.4): 0.4321684
• Log P: 3.756704
• Molar Refractivity: 92.3473 cm^3
• Polarizability: 35.390793 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