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

• ChemBase ID: 195647
• Molecular Formular: C21H19BrO4
• Molecular Mass: 415.27716
• Monoisotopic Mass: 414.04667109
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)c1ccc(cc1)Br
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C21H19BrO4/c1-3-4-15-11-20(24)26-21-13(2)19(10-9-17(15)21)25-12-18(23)14-5-7-16(22)8-6-14/h5-11H,3-4,12H2,1-2H3
• InChIKey: KXYLWTHYMRSLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251557
• PubChem CID: 1332594

CALCULATED PROPERTIES

• Acid pKa: 16.649984
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3286166
• LogD (pH = 7.4): 5.3286166
• Log P: 5.3286166
• Molar Refractivity: 104.0615 cm^3
• Polarizability: 39.73461 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds