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

• ChemBase ID: 204058
• Molecular Formular: C21H20ClNO4
• Molecular Mass: 385.8408
• Monoisotopic Mass: 385.10808581
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C21H20ClNO4/c1-4-13-8-19(24)27-21-12(2)20-14(7-16(13)21)10-23(11-26-20)15-5-6-18(25-3)17(22)9-15/h5-9H,4,10-11H2,1-3H3
• InChIKey: POXIFKLNPGACFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259968
• PubChem CID: 1767648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.100539
• LogD (pH = 7.4): 5.100539
• Log P: 5.100539
• Molar Refractivity: 105.0857 cm^3
• Polarizability: 39.92383 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds