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

• ChemBase ID: 279682
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C17H21NO3/c1-5-20-16-8-7-15(10-17(16)21-6-2)18-12(3)9-14(11-19)13(18)4/h7-11H,5-6H2,1-4H3
• InChIKey: GYZGVCCIXVKPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444765
• PubChem SID: 164335592
• PubChem CID: 16228203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4459
• LogD (pH = 7.4): 2.4459
• Log P: 2.4459
• Molar Refractivity: 95.1174 cm^3
• Polarizability: 32.452045 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.581

Product Information

• Purity: 95%