ethyl 4-formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86331
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: n1(c2ccccc2)c(c(c(c1C)C=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1C=O)C)c1ccccc1
• InChI: InChI=1S/C16H17NO3/c1-4-20-16(19)15-12(3)17(11(2)14(15)10-18)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
• InChIKey: BGDYIZGTPVRWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• Synonyms: ethyl 4-formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate; 4-Formyl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 175276-52-5
• MDL Number: MFCD00204225
• PubChem SID: 162073447
• PubChem CID: 2798484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7564
• LogD (pH = 7.4): 2.7564
• Log P: 2.7564
• Molar Refractivity: 89.4677 cm^3
• Polarizability: 29.99953 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.341

Product Information

• Purity: 95%; 97%