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

• ChemBase ID: 282647
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C16H19NO/c1-4-5-14-6-8-16(9-7-14)17-12(2)10-15(11-18)13(17)3/h6-11H,4-5H2,1-3H3
• InChIKey: YCGFTRFZWBGBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445034
• PubChem SID: 180668178
• PubChem CID: 16228457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5261
• LogD (pH = 7.4): 3.5261
• Log P: 3.5261
• Molar Refractivity: 86.937 cm^3
• Polarizability: 29.225117 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.454

Product Information

• Purity: 95%