4-ethyl-9-(4-phenoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205028
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-2-17-14-24(27)30-25-21(17)12-13-23-22(25)15-26(16-28-23)18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-14H,2,15-16H2,1H3
• InChIKey: OWPHFKGFFKRYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-9-(4-phenoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-ethyl-9-(4-phenoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260938
• PubChem CID: 1771686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6410317
• LogD (pH = 7.4): 5.6410317
• Log P: 5.6410317
• Molar Refractivity: 115.0173 cm^3
• Polarizability: 44.06571 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds