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

• ChemBase ID: 86327
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1(c2ccccc2)c(c(cc1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C15H17NO2/c1-4-18-15(17)14-10-11(2)16(12(14)3)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
• InChIKey: LNBCSWPBLZPWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• Synonyms: Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 76546-68-4
• MDL Number: MFCD00204227
• PubChem SID: 162073443
• PubChem CID: 2742171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0809
• LogD (pH = 7.4): 3.0809
• Log P: 3.0809
• Molar Refractivity: 82.8837 cm^3
• Polarizability: 28.11347 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant