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

• ChemBase ID: 185825
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: n1c(=O)c2c(oc1c1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)c1nc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C15H11NO3/c1-18-11-8-6-10(7-9-11)15-16-14(17)12-4-2-3-5-13(12)19-15/h2-9H,1H3
• InChIKey: DDGHMXAZQIPINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241735
• PubChem CID: 776579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5237718
• LogD (pH = 7.4): 2.5237718
• Log P: 2.5237718
• Molar Refractivity: 70.3596 cm^3
• Polarizability: 26.818256 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds