4-oxo-2-[(E)-2-phenylethenyl]-4H-3,1-benzoxazin-6-yl acetate

• ChemBase ID: 187658
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: c12c(=O)oc(nc1ccc(c2)OC(=O)C)/C=C/c1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(=O)oc(n2)/C=C/c1ccccc1
• InChI: InChI=1S/C18H13NO4/c1-12(20)22-14-8-9-16-15(11-14)18(21)23-17(19-16)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+
• InChIKey: LUDVEULFEIKDQU-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-2-[(E)-2-phenylethenyl]-4H-3,1-benzoxazin-6-yl acetate
• IUPAC Traditional name: 4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl acetate

Database IDs

• PubChem SID: 164243568
• PubChem CID: 5377701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4692807
• LogD (pH = 7.4): 3.4692938
• Log P: 3.469294
• Molar Refractivity: 86.9887 cm^3
• Polarizability: 32.261528 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds