9-(5-chloro-2,4-dimethoxyphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207367
• Molecular Formular: C21H20ClNO5
• Molecular Mass: 401.8402
• Monoisotopic Mass: 401.10300043
• SMILES: c12c3CN(c4cc(c(cc4OC)OC)Cl)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C)Cl
• InChI: InChI=1S/C21H20ClNO5/c1-11-12(2)21(24)28-20-13(11)5-6-17-14(20)9-23(10-27-17)16-7-15(22)18(25-3)8-19(16)26-4/h5-8H,9-10H2,1-4H3
• InChIKey: AOSJNGOCVPJULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-chloro-2,4-dimethoxyphenyl)-3,4-dimethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(5-chloro-2,4-dimethoxyphenyl)-3,4-dimethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263277
• PubChem CID: 1779527

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.380429
• LogD (pH = 7.4): 4.380429
• Log P: 4.380429
• Molar Refractivity: 106.2638 cm^3
• Polarizability: 40.694527 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