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

• ChemBase ID: 197875
• Molecular Formular: C20H16BrFO5
• Molecular Mass: 435.2404432
• Monoisotopic Mass: 434.01651383
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)Br)F)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C20H16BrFO5/c1-10-14-5-6-17(26-9-12-3-4-13(21)7-16(12)22)11(2)19(14)27-20(25)15(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)
• InChIKey: OMJOZQZFXJLVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253785
• PubChem CID: 1801810

CALCULATED PROPERTIES

• Acid pKa: 3.6119998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7105286
• LogD (pH = 7.4): 1.2554951
• Log P: 4.5943093
• Molar Refractivity: 100.4103 cm^3
• Polarizability: 38.212654 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