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

• ChemBase ID: 193901
• Molecular Formular: C21H17BrO6
• Molecular Mass: 445.26008
• Monoisotopic Mass: 444.02085026
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Br)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C21H17BrO6/c1-12-16-8-7-15(27-11-18(23)13-3-5-14(22)6-4-13)9-19(16)28-21(25)17(12)10-20(24)26-2/h3-9H,10-11H2,1-2H3
• InChIKey: QUPTWAFBHZFWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249811
• PubChem CID: 1798132

CALCULATED PROPERTIES

• Acid pKa: 16.645979
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5918293
• LogD (pH = 7.4): 3.5918293
• Log P: 3.5918293
• Molar Refractivity: 105.2109 cm^3
• Polarizability: 40.68299 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds