ethyl 3-{7-[2-(4-bromophenyl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 193465
• Molecular Formular: C23H21BrO6
• Molecular Mass: 473.31324
• Monoisotopic Mass: 472.05215039
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Br)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C23H21BrO6/c1-3-28-22(26)11-10-19-14(2)18-9-8-17(12-21(18)30-23(19)27)29-13-20(25)15-4-6-16(24)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: OURYHHONFBQSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249375
• PubChem CID: 1796067

CALCULATED PROPERTIES

• Acid pKa: 16.646076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.393206
• LogD (pH = 7.4): 4.393206
• Log P: 4.393206
• Molar Refractivity: 114.5605 cm^3
• Polarizability: 44.32995 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds