1-(4-butylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 279841
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C17H21NO/c1-4-5-6-15-7-9-17(10-8-15)18-13(2)11-16(12-19)14(18)3/h7-12H,4-6H2,1-3H3
• InChIKey: MGJFOUBVHSCMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 428853-87-6
• MDL Number: MFCD02629501
• PubChem SID: 164335751
• PubChem CID: 2068126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9224
• LogD (pH = 7.4): 3.9224
• Log P: 3.9224
• Molar Refractivity: 91.538 cm^3
• Polarizability: 31.071842 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.983

Product Information

• Purity: 95%