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

• ChemBase ID: 89914
• Molecular Formular: C17H15ClO3
• Molecular Mass: 302.7522
• Monoisotopic Mass: 302.07097202
• SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClO3/c1-20-16-10-6-13(11-17(16)21-2)15(19)9-5-12-3-7-14(18)8-4-12/h3-11H,1-2H3
• InChIKey: VJAYGIKWBKGYJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 4-Chloro-3',4'-dimethoxychalcone 98%

Database IDs

• MDL Number: MFCD00170624
• PubChem SID: 162076769
• PubChem CID: 5702790

CALCULATED PROPERTIES

• Acid pKa: 16.900011
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1790276
• LogD (pH = 7.4): 4.1790276
• Log P: 4.1790276
• Molar Refractivity: 84.6082 cm^3
• Polarizability: 32.22535 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant