2-[(E)-2-phenylethenyl]-4H-3,1-benzoxazin-4-one

• ChemBase ID: 189062
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: c1(=O)oc(nc2c1cccc2)/C=C/c1ccccc1
• Canonical SMILES: O=c1oc(/C=C/c2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C16H11NO2/c18-16-13-8-4-5-9-14(13)17-15(19-16)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+
• InChIKey: KBAXULDFOCTUNQ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-phenylethenyl]-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164244972
• PubChem CID: 5367020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8620222
• LogD (pH = 7.4): 3.862033
• Log P: 3.8620331
• Molar Refractivity: 75.8563 cm^3
• Polarizability: 27.8393 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds