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

• ChemBase ID: 196410
• Molecular Formular: C20H16BrFO5
• Molecular Mass: 435.2404432
• Monoisotopic Mass: 434.01651383
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)Br)F)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C20H16BrFO5/c1-11-15-6-5-14(26-10-12-3-4-13(21)7-17(12)22)8-18(15)27-20(24)16(11)9-19(23)25-2/h3-8H,9-10H2,1-2H3
• InChIKey: WSVBYOVEMGHQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252320
• PubChem CID: 1800809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.226782
• LogD (pH = 7.4): 4.226782
• Log P: 4.226782
• Molar Refractivity: 100.1382 cm^3
• Polarizability: 38.515476 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds