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

• ChemBase ID: 195684
• Molecular Formular: C20H17FO5
• Molecular Mass: 356.3443832
• Monoisotopic Mass: 356.10600186
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(F)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1F
• InChI: InChI=1S/C20H17FO5/c1-12-15-7-6-14(25-11-13-4-2-3-5-17(13)21)10-18(15)26-20(24)16(12)8-9-19(22)23/h2-7,10H,8-9,11H2,1H3,(H,22,23)
• InChIKey: JFSXFAJCPFVYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251594
• PubChem CID: 1799143

CALCULATED PROPERTIES

• Acid pKa: 3.6510086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9105774
• LogD (pH = 7.4): 0.43215236
• Log P: 3.756704
• Molar Refractivity: 92.3473 cm^3
• Polarizability: 35.390614 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