7-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-one

• ChemBase ID: 194519
• Molecular Formular: C20H17BrO4
• Molecular Mass: 401.25058
• Monoisotopic Mass: 400.03102102
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccc(cc1)Br)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C20H17BrO4/c1-3-16-12(2)17-9-8-15(10-19(17)25-20(16)23)24-11-18(22)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3
• InChIKey: JRQYPYOTROKGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethyl-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethyl-4-methylchromen-2-one

Database IDs

• PubChem SID: 164250429
• PubChem CID: 1300502

CALCULATED PROPERTIES

• Acid pKa: 16.646082
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.766177
• LogD (pH = 7.4): 4.766177
• Log P: 4.766177
• Molar Refractivity: 98.7764 cm^3
• Polarizability: 37.977467 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds