3-(4-methoxyphenyl)-1-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 306128
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1c(ccc(c1)CCC(=O)n1cccc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)n1cccc1
• InChI: InChI=1S/C14H15NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-5,7-8,10-11H,6,9H2,1H3
• InChIKey: DLHIPWLSQXISAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one
• Synonyms: 3-(4-Methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one

Database IDs

• CAS Number: 448905-82-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4941761
• LogD (pH = 7.4): 2.4941761
• Log P: 2.4941761
• Molar Refractivity: 65.8732 cm^3
• Polarizability: 25.718287 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.