1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 84051
• Molecular Formular: C18H17ClO4
• Molecular Mass: 332.77818
• Monoisotopic Mass: 332.0815367
• SMILES: O=C(c1c(cccc1)Cl)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2Cl)cc(c1OC)OC
• InChI: InChI=1S/C18H17ClO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11H,1-3H3
• InChIKey: LAUMUTZKGWSVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Synonyms: 1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01935627
• PubChem SID: 162071167
• PubChem CID: 5709426

CALCULATED PROPERTIES

• Acid pKa: 16.301428
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.021356
• LogD (pH = 7.4): 4.021356
• Log P: 4.021356
• Molar Refractivity: 91.0714 cm^3
• Polarizability: 34.771923 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true