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

• ChemBase ID: 279941
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C17H21NO/c1-12-10-14(11-19)13(2)18(12)16-8-6-15(7-9-16)17(3,4)5/h6-11H,1-5H3
• InChIKey: DCDFURNTBWPOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02604608
• PubChem SID: 164335851
• PubChem CID: 883176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8935
• LogD (pH = 7.4): 3.8935
• Log P: 3.8935
• Molar Refractivity: 91.3597 cm^3
• Polarizability: 31.070518 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.723

Product Information

• Purity: 95%