3-(5-chloro-2,4-dimethoxyphenyl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205026
• Molecular Formular: C22H22ClNO5
• Molecular Mass: 415.86678
• Monoisotopic Mass: 415.11865049
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(c1cc(c(cc1OC)OC)Cl)C2
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC)Cl
• InChI: InChI=1S/C22H22ClNO5/c1-5-13-7-20(25)29-22-12(2)21-14(6-15(13)22)10-24(11-28-21)17-8-16(23)18(26-3)9-19(17)27-4/h6-9H,5,10-11H2,1-4H3
• InChIKey: QRWDEIWEAOXTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2,4-dimethoxyphenyl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(5-chloro-2,4-dimethoxyphenyl)-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260936
• PubChem CID: 1771682

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.942868
• LogD (pH = 7.4): 4.942868
• Log P: 4.942868
• Molar Refractivity: 111.5489 cm^3
• Polarizability: 42.456093 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds