3-(3-ethylphenyl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205387
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(ccc2)CC)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: CCc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccc(cc1)OC
• InChI: InChI=1S/C27H25NO4/c1-4-18-6-5-7-21(12-18)28-15-20-13-24-23(19-8-10-22(30-3)11-9-19)14-25(29)32-27(24)17(2)26(20)31-16-28/h5-14H,4,15-16H2,1-3H3
• InChIKey: JCCQIHYANKYXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethylphenyl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(3-ethylphenyl)-6-(4-methoxyphenyl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261297
• PubChem CID: 1772945

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.14372
• LogD (pH = 7.4): 6.14372
• Log P: 6.14372
• Molar Refractivity: 134.5928 cm^3
• Polarizability: 47.531555 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