1-(4-chlorophenyl)-3-[1-(3,5-dichlorophenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

• ChemBase ID: 86063
• Molecular Formular: C19H12Cl3NO
• Molecular Mass: 376.66368
• Monoisotopic Mass: 374.99844705
• SMILES: n1(c2cc(cc(c2)Cl)Cl)c(ccc1)/C=C/C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1cccn1c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C19H12Cl3NO/c20-14-5-3-13(4-6-14)19(24)8-7-17-2-1-9-23(17)18-11-15(21)10-16(22)12-18/h1-12H
• InChIKey: KRIONOPZNHZZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[1-(3,5-dichlorophenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[1-(3,5-dichlorophenyl)pyrrol-2-yl]prop-2-en-1-one
• Synonyms: 1-(4-chlorophenyl)-3-[1-(3,5-dichlorophenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00663604
• PubChem SID: 162073179
• PubChem CID: 5862488

CALCULATED PROPERTIES

• Acid pKa: 17.200743
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7575
• LogD (pH = 7.4): 5.7575
• Log P: 5.7575
• Molar Refractivity: 110.9213 cm^3
• Polarizability: 38.910587 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false