2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenyl N,N-dimethylcarbamate

• ChemBase ID: 84064
• Molecular Formular: C18H14Cl3NO3
• Molecular Mass: 398.66766
• Monoisotopic Mass: 397.00392635
• SMILES: O(c1c(cc(cc1/C=C/C(=O)c1ccccc1Cl)Cl)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1cc(/C=C/C(=O)c2ccccc2Cl)c(c(c1)Cl)OC(=O)N(C)C
• InChI: InChI=1S/C18H14Cl3NO3/c1-22(2)18(24)25-17-11(9-12(19)10-15(17)21)7-8-16(23)13-5-3-4-6-14(13)20/h3-10H,1-2H3
• InChIKey: LITPQFXWQKETJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenyl N,N-dimethylcarbamate
• IUPAC Traditional name: 2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-en-1-yl]phenyl N,N-dimethylcarbamate
• Synonyms: 2,4-dichloro-6-[3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl N,N-dimethylcarbamate

Database IDs

• MDL Number: MFCD01935633
• PubChem SID: 162071180
• PubChem CID: 5709437

CALCULATED PROPERTIES

• Acid pKa: 15.380827
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.423527
• LogD (pH = 7.4): 5.423527
• Log P: 5.423527
• Molar Refractivity: 100.8939 cm^3
• Polarizability: 38.447834 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false