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

• ChemBase ID: 228989
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C15H17NO2/c1-4-18-15-7-5-14(6-8-15)16-11(2)9-13(10-17)12(16)3/h5-10H,4H2,1-3H3
• InChIKey: QVRRKDGIJPPJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 347331-41-3
• MDL Number: MFCD02213020
• PubChem SID: 164284899
• PubChem CID: 877919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3561
• LogD (pH = 7.4): 2.3561
• Log P: 2.3561
• Molar Refractivity: 83.9056 cm^3
• Polarizability: 28.100836 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.217

Product Information

• Purity: 95%