1-[2-(2-methoxyphenoxy)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 31190
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: n1(c(c(cc1C)C=O)C)CCOc1c(OC)cccc1
• Canonical SMILES: O=Cc1cc(n(c1C)CCOc1ccccc1OC)C
• InChI: InChI=1S/C16H19NO3/c1-12-10-14(11-18)13(2)17(12)8-9-20-16-7-5-4-6-15(16)19-3/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: XXPFBRGDQRLNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenoxy)ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-(2-methoxyphenoxy)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-[2-(2-Methoxy-phenoxy)-ethyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07396655
• PubChem SID: 160994497
• PubChem CID: 6493746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8748093
• LogD (pH = 7.4): 2.8748093
• Log P: 2.8748093
• Molar Refractivity: 79.6123 cm^3
• Polarizability: 29.853334 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false