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

• ChemBase ID: 17662
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1(c(c(cc1C)C=O)C)CCOc1ccccc1
• Canonical SMILES: O=Cc1cc(n(c1C)CCOc1ccccc1)C
• InChI: InChI=1S/C15H17NO2/c1-12-10-14(11-17)13(2)16(12)8-9-18-15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: LWLSRIBDEYWGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(2-phenoxyethyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(2-phenoxyethyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-(2-phenoxy-ethyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07396654
• PubChem SID: 160980969
• PubChem CID: 6493745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0324805
• LogD (pH = 7.4): 3.0324805
• Log P: 3.0324805
• Molar Refractivity: 73.1491 cm^3
• Polarizability: 27.335503 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false