3-(2,3-dihydro-1-benzofuran-5-yl)-1-(pyridin-2-yl)prop-2-en-1-one

• ChemBase ID: 82768
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n1ccccc1C(=O)/C=C/c1cc2c(cc1)OCC2
• Canonical SMILES: O=C(c1ccccn1)/C=C/c1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H13NO2/c18-15(14-3-1-2-9-17-14)6-4-12-5-7-16-13(11-12)8-10-19-16/h1-7,9,11H,8,10H2
• InChIKey: RCOAVSHISUATIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(pyridin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(pyridin-2-yl)prop-2-en-1-one
• Synonyms: 3-(2,3-dihydrobenzo[b]furan-5-yl)-1-(2-pyridyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00816675
• PubChem SID: 162069887
• PubChem CID: 5709021

CALCULATED PROPERTIES

• Acid pKa: 15.938736
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9398675
• LogD (pH = 7.4): 2.9407096
• Log P: 2.9407206
• Molar Refractivity: 74.1209 cm^3
• Polarizability: 27.991005 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true