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

• ChemBase ID: 82093
• Molecular Formular: C18H17ClO3
• Molecular Mass: 316.77878
• Monoisotopic Mass: 316.08662208
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccc(c(c1)OC)OCC
• Canonical SMILES: CCOc1ccc(cc1OC)/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClO3/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: LUNHNRACIBXAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935366
• PubChem SID: 162069212
• PubChem CID: 5708904

CALCULATED PROPERTIES

• Acid pKa: 16.895811
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5358353
• LogD (pH = 7.4): 4.5358353
• Log P: 4.5358353
• Molar Refractivity: 89.3568 cm^3
• Polarizability: 34.07131 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true