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

• ChemBase ID: 204567
• Molecular Formular: C22H22ClNO5
• Molecular Mass: 415.86678
• Monoisotopic Mass: 415.11865049
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(c2cc(c(cc2OC)OC)Cl)C1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)C)Cl
• InChI: InChI=1S/C22H22ClNO5/c1-11-12(2)22(25)29-21-13(3)20-14(6-15(11)21)9-24(10-28-20)17-7-16(23)18(26-4)8-19(17)27-5/h6-8H,9-10H2,1-5H3
• InChIKey: HUDFGCRGYSYJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260477
• PubChem CID: 1769072

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.89385
• LogD (pH = 7.4): 4.89385
• Log P: 4.89385
• Molar Refractivity: 111.305 cm^3
• Polarizability: 42.455975 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds