2-(3,4-dimethoxyphenyl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 182017
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1(nc2c(c(=O)o1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C16H13NO4/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(18)21-15/h3-9H,1-2H3
• InChIKey: KLIQNAYCWVTEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237927
• PubChem CID: 739658

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.041433
• LogD (pH = 7.4): 3.041433
• Log P: 3.041433
• Molar Refractivity: 79.037 cm^3
• Polarizability: 29.345356 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds