1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 234409
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: n1(c(c(cc1C)C=O)C)CCc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H16ClNO/c1-11-9-14(10-18)12(2)17(11)8-7-13-3-5-15(16)6-4-13/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: AIRGVANBEYLTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06356468
• PubChem SID: 164290319
• PubChem CID: 2497448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.00561
• LogD (pH = 7.4): 4.00561
• Log P: 4.00561
• Molar Refractivity: 76.7693 cm^3
• Polarizability: 28.43715 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.623

Product Information

• Purity: 95%