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

• ChemBase ID: 185608
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: n1c(=O)c2c(oc1/C=C/c1c(c(OC)ccc1)OC)cccc2
• Canonical SMILES: COc1c(cccc1OC)/C=C/c1nc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C18H15NO4/c1-21-15-9-5-6-12(17(15)22-2)10-11-16-19-18(20)13-7-3-4-8-14(13)23-16/h3-11H,1-2H3/b11-10+
• InChIKey: WFECTHLZLLOZSO-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241518
• PubChem CID: 5910214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.871358
• LogD (pH = 7.4): 2.871358
• Log P: 2.871358
• Molar Refractivity: 86.5685 cm^3
• Polarizability: 32.87507 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds