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

• ChemBase ID: 197287
• Molecular Formular: C19H14BrFO5
• Molecular Mass: 421.2138632
• Monoisotopic Mass: 420.00086377
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)Br)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C19H14BrFO5/c1-10-14-5-4-13(25-9-11-2-3-12(20)6-16(11)21)7-17(14)26-19(24)15(10)8-18(22)23/h2-7H,8-9H2,1H3,(H,22,23)
• InChIKey: OTFBUZZKDQVDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253197
• PubChem CID: 1298479

CALCULATED PROPERTIES

• Acid pKa: 3.4592218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.050046
• LogD (pH = 7.4): 0.69372034
• Log P: 4.080888
• Molar Refractivity: 95.3691 cm^3
• Polarizability: 36.467804 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds