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

• ChemBase ID: 196096
• Molecular Formular: C22H20BrFO5
• Molecular Mass: 463.2936032
• Monoisotopic Mass: 462.04781396
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)Br)F)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1F)Br
• InChI: InChI=1S/C22H20BrFO5/c1-3-27-21(25)9-8-18-13(2)17-7-6-16(11-20(17)29-22(18)26)28-12-14-4-5-15(23)10-19(14)24/h4-7,10-11H,3,8-9,12H2,1-2H3
• InChIKey: CXRXQSQBALYFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252006
• PubChem CID: 1800071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0281587
• LogD (pH = 7.4): 5.0281587
• Log P: 5.0281587
• Molar Refractivity: 109.4878 cm^3
• Polarizability: 42.15217 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds