2-(2-phenylethenyl)-4-(pyridin-3-ylmethylidene)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 285051
• Molecular Formular: C17H12N2O2
• Molecular Mass: 276.28938
• Monoisotopic Mass: 276.08987763
• SMILES: C\1(=C\c2cnccc2)/N=C(OC1=O)/C=C/c1ccccc1
• Canonical SMILES: O=C1OC(=N/C/1=C/c1cccnc1)/C=C/c1ccccc1
• InChI: InChI=1S/C17H12N2O2/c20-17-15(11-14-7-4-10-18-12-14)19-16(21-17)9-8-13-5-2-1-3-6-13/h1-12H
• InChIKey: GFGMISOSPOPSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethenyl)-4-(pyridin-3-ylmethylidene)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 2-(2-phenylethenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
• Synonyms: 2-(2-phenylethenyl)-4-(pyridin-3-ylmethylidene)-4,5-dihydro-1,3-oxazol-5-one

Database IDs

• MDL Number: MFCD02329887
• PubChem SID: 180670582
• PubChem CID: 5676111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3067083
• LogD (pH = 7.4): 3.3605537
• Log P: 3.3612967
• Molar Refractivity: 81.4174 cm^3
• Polarizability: 30.499138 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.158

Product Information

• Purity: 95%