7-[2-(4-bromophenyl)-2-oxoethoxy]-4-ethyl-8-methyl-2H-chromen-2-one

• ChemBase ID: 197705
• Molecular Formular: C20H17BrO4
• Molecular Mass: 401.25058
• Monoisotopic Mass: 400.03102102
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)c1ccc(cc1)Br
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C20H17BrO4/c1-3-13-10-19(23)25-20-12(2)18(9-8-16(13)20)24-11-17(22)14-4-6-15(21)7-5-14/h4-10H,3,11H2,1-2H3
• InChIKey: QYQBSOMLFRKUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-4-ethyl-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-4-ethyl-8-methylchromen-2-one

Database IDs

• PubChem SID: 164253615
• PubChem CID: 1751720

CALCULATED PROPERTIES

• Acid pKa: 16.650003
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.884048
• LogD (pH = 7.4): 4.884048
• Log P: 4.884048
• Molar Refractivity: 99.4605 cm^3
• Polarizability: 37.906395 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