6-[(2E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 256021
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: N1c2cc(C(=O)/C=C/c3ccccc3)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C17H13NO3/c19-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(10-13)18-17(20)11-21-16/h1-10H,11H2,(H,18,20)/b8-6+
• InChIKey: IIWMHLDFNYUVNR-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[(2E)-3-phenylprop-2-enoyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-[(2E)-3-phenylprop-2-enoyl]-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD03864936
• PubChem SID: 164311931
• PubChem CID: 6262674

CALCULATED PROPERTIES

• Acid pKa: 11.483265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.671693
• LogD (pH = 7.4): 2.6716595
• Log P: 2.6716933
• Molar Refractivity: 81.6441 cm^3
• Polarizability: 30.154118 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%