1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 82095
• Molecular Formular: C18H17BrO3
• Molecular Mass: 361.22978
• Monoisotopic Mass: 360.0361064
• SMILES: O=C(c1ccc(cc1)Br)/C=C/c1ccc(c(c1)OC)OCC
• Canonical SMILES: CCOc1ccc(cc1OC)/C=C/C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C18H17BrO3/c1-3-22-17-11-5-13(12-18(17)21-2)4-10-16(20)14-6-8-15(19)9-7-14/h4-12H,3H2,1-2H3
• InChIKey: PBJAGMWOEBTJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01935367
• PubChem SID: 162069214
• PubChem CID: 5708906

CALCULATED PROPERTIES

• Acid pKa: 16.898224
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7005434
• LogD (pH = 7.4): 4.7005434
• Log P: 4.7005434
• Molar Refractivity: 92.1748 cm^3
• Polarizability: 34.91654 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true