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

• ChemBase ID: 196808
• Molecular Formular: C20H16BrFO5
• Molecular Mass: 435.2404432
• Monoisotopic Mass: 434.01651383
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)Br)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C20H16BrFO5/c1-11-15-5-4-14(26-10-12-2-3-13(21)8-17(12)22)9-18(15)27-20(25)16(11)6-7-19(23)24/h2-5,8-9H,6-7,10H2,1H3,(H,23,24)
• InChIKey: FNQKSHKKVBLPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252718
• PubChem CID: 1749654

CALCULATED PROPERTIES

• Acid pKa: 3.6510086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.67933
• LogD (pH = 7.4): 1.200905
• Log P: 4.525457
• Molar Refractivity: 99.9701 cm^3
• Polarizability: 38.28162 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