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

• ChemBase ID: 185904
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: n1c(=O)c2c(oc1/C=C/c1cc(c(cc1)O)OC)cccc2
• Canonical SMILES: COc1cc(/C=C/c2nc(=O)c3c(o2)cccc3)ccc1O
• InChI: InChI=1S/C17H13NO4/c1-21-15-10-11(6-8-13(15)19)7-9-16-18-17(20)12-4-2-3-5-14(12)22-16/h2-10,19H,1H3/b9-7+
• InChIKey: MYVZAUKRMIOSLJ-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241814
• PubChem CID: 5736445

CALCULATED PROPERTIES

• Acid pKa: 9.501793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.725421
• LogD (pH = 7.4): 2.7220647
• Log P: 2.7254639
• Molar Refractivity: 82.0862 cm^3
• Polarizability: 30.962389 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds