7-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethyl-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 194203
• Molecular Formular: C21H19BrO4
• Molecular Mass: 415.27716
• Monoisotopic Mass: 414.04667109
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)Br)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C21H19BrO4/c1-4-16-12(2)17-9-10-19(13(3)20(17)26-21(16)24)25-11-18(23)14-5-7-15(22)8-6-14/h5-10H,4,11H2,1-3H3
• InChIKey: BCMKDIKKWXCAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethyl-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethyl-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164250113
• PubChem CID: 3708638

CALCULATED PROPERTIES

• Acid pKa: 16.64989
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2795987
• LogD (pH = 7.4): 5.2795987
• Log P: 5.2795987
• Molar Refractivity: 103.8176 cm^3
• Polarizability: 39.734467 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds