ethyl 3-{7-[2-(4-bromophenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 193042
• Molecular Formular: C24H23BrO6
• Molecular Mass: 487.33982
• Monoisotopic Mass: 486.06780046
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)Br)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C24H23BrO6/c1-4-29-22(27)12-10-19-14(2)18-9-11-21(15(3)23(18)31-24(19)28)30-13-20(26)16-5-7-17(25)8-6-16/h5-9,11H,4,10,12-13H2,1-3H3
• InChIKey: RIOIHQFZZMCOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[2-(4-bromophenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[2-(4-bromophenyl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164248952
• PubChem CID: 1300671

CALCULATED PROPERTIES

• Acid pKa: 16.649885
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.906627
• LogD (pH = 7.4): 4.906627
• Log P: 4.906627
• Molar Refractivity: 119.6017 cm^3
• Polarizability: 46.08471 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