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

• ChemBase ID: 195870
• Molecular Formular: C21H18BrFO5
• Molecular Mass: 449.2670232
• Monoisotopic Mass: 448.0321639
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)Br)F)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C21H18BrFO5/c1-11-15-5-7-18(27-10-13-3-4-14(22)9-17(13)23)12(2)20(15)28-21(26)16(11)6-8-19(24)25/h3-5,7,9H,6,8,10H2,1-2H3,(H,24,25)
• InChIKey: IMVNNUIMTGKSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251780
• PubChem CID: 1296013

CALCULATED PROPERTIES

• Acid pKa: 3.7977562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3345153
• LogD (pH = 7.4): 1.7754664
• Log P: 5.038878
• Molar Refractivity: 105.0113 cm^3
• Polarizability: 40.028442 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds