4-(2,6-dimethyl-4H-pyran-4-ylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 184760
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: N1=C(OC(=O)/C/1=C/1\C=C(OC(=C1)C)C)c1ccccc1
• Canonical SMILES: CC1=C/C(=C\2/N=C(OC2=O)c2ccccc2)/C=C(O1)C
• InChI: InChI=1S/C16H13NO3/c1-10-8-13(9-11(2)19-10)14-16(18)20-15(17-14)12-6-4-3-5-7-12/h3-9H,1-2H3
• InChIKey: DOCUFZCCVXXBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethyl-4H-pyran-4-ylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 4-(2,6-dimethylpyran-4-ylidene)-2-phenyl-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164240670
• PubChem CID: 766247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2133558
• LogD (pH = 7.4): 2.213356
• Log P: 2.213356
• Molar Refractivity: 79.3893 cm^3
• Polarizability: 28.724953 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds