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

• ChemBase ID: 196289
• Molecular Formular: C21H18BrFO5
• Molecular Mass: 449.2670232
• Monoisotopic Mass: 448.0321639
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)Br)F)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C21H18BrFO5/c1-11-15-6-7-18(27-10-13-4-5-14(22)8-17(13)23)12(2)20(15)28-21(25)16(11)9-19(24)26-3/h4-8H,9-10H2,1-3H3
• InChIKey: ZBOBBMTXBFDVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252199
• PubChem CID: 1296818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7402034
• LogD (pH = 7.4): 4.7402034
• Log P: 4.7402034
• Molar Refractivity: 105.1794 cm^3
• Polarizability: 40.263325 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