2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 279835
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C16H19NO/c1-11(2)14-5-7-16(8-6-14)17-12(3)9-15(10-18)13(17)4/h5-11H,1-4H3
• InChIKey: PDMHHKSGMABDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-isopropylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-isopropylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02629374
• PubChem SID: 164335745
• PubChem CID: 4763740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4603
• LogD (pH = 7.4): 3.4603
• Log P: 3.4603
• Molar Refractivity: 86.8846 cm^3
• Polarizability: 29.224514 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.324

Product Information

• Purity: 95%