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

• ChemBase ID: 185898
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: n1c(=O)c2c(oc1/C=C/c1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C/c1nc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H13NO3/c1-20-13-9-6-12(7-10-13)8-11-16-18-17(19)14-4-2-3-5-15(14)21-16/h2-11H,1H3/b11-8+
• InChIKey: TWCMCYYZVRDTPJ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241808
• PubChem CID: 5291397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0290294
• LogD (pH = 7.4): 3.0290294
• Log P: 3.0290294
• Molar Refractivity: 80.1053 cm^3
• Polarizability: 30.35091 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds