2-chloro-1-[1-(diphenylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 236461
• Molecular Formular: C21H20ClNO
• Molecular Mass: 337.8426
• Monoisotopic Mass: 337.12334195
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H20ClNO/c1-15-13-19(20(24)14-22)16(2)23(15)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,21H,14H2,1-2H3
• InChIKey: JSHXDEJBKVFULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(diphenylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(diphenylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 1-(1-benzhydryl-2,5-dimethyl-1H-pyrrol-3-yl)-2-chloroethanone

Database IDs

• MDL Number: MFCD06345730
• PubChem SID: 164292371
• PubChem CID: 3771166

CALCULATED PROPERTIES

• Acid pKa: 15.348587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.279633
• LogD (pH = 7.4): 5.279633
• Log P: 5.279633
• Molar Refractivity: 100.0643 cm^3
• Polarizability: 38.072594 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.063

Product Information

• Purity: 95%