1-(4-chlorophenyl)-3-(2-propoxyphenyl)prop-2-en-1-one

• ChemBase ID: 84091
• Molecular Formular: C18H17ClO2
• Molecular Mass: 300.77938
• Monoisotopic Mass: 300.09170746
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1c(cccc1)OCCC
• Canonical SMILES: CCCOc1ccccc1/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClO2/c1-2-13-21-18-6-4-3-5-15(18)9-12-17(20)14-7-10-16(19)11-8-14/h3-12H,2,13H2,1H3
• InChIKey: QPUSBASSYXOOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124158
• PubChem SID: 162071207
• PubChem CID: 5709462

CALCULATED PROPERTIES

• Acid pKa: 16.325293
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.216029
• LogD (pH = 7.4): 5.216029
• Log P: 5.216029
• Molar Refractivity: 87.4176 cm^3
• Polarizability: 33.399685 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false