(2E)-3-(4-methoxyphenyl)-1-(1H-pyrrol-1-yl)prop-2-en-1-one

• ChemBase ID: 306150
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1c(ccc(c1)/C=C/C(=O)n1cccc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)n1cccc1
• InChI: InChI=1S/C14H13NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-11H,1H3/b9-6+
• InChIKey: QQFBQCQQOHSTKU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-1-(1H-pyrrol-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-1-(pyrrol-1-yl)prop-2-en-1-one
• Synonyms: 1-(4-Methoxycinnamoyl)pyrrole

Database IDs

• CAS Number: 736140-70-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5746996
• LogD (pH = 7.4): 2.5746996
• Log P: 2.5746996
• Molar Refractivity: 66.9665 cm^3
• Polarizability: 25.552032 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder