3-(2,4-dichlorophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one

• ChemBase ID: 85069
• Molecular Formular: C19H12Cl2O
• Molecular Mass: 327.20398
• Monoisotopic Mass: 326.02652036
• SMILES: O=C(c1cc2ccccc2cc1)/C=C/c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=C/C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H12Cl2O/c20-17-9-7-14(18(21)12-17)8-10-19(22)16-6-5-13-3-1-2-4-15(13)11-16/h1-12H
• InChIKey: LKRCMMSGFQSAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• Synonyms: 3-(2,4-dichlorophenyl)-1-(2-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276124
• PubChem SID: 162072185
• PubChem CID: 5378365

CALCULATED PROPERTIES

• Acid pKa: 16.234776
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0878916
• LogD (pH = 7.4): 6.0878916
• Log P: 6.0878916
• Molar Refractivity: 92.9368 cm^3
• Polarizability: 36.586395 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false