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

• ChemBase ID: 206141
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: c12c3CN(c4cc(ccc4C)Cl)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Clc1ccc(c(c1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C)C
• InChI: InChI=1S/C20H18ClNO3/c1-11-4-5-14(21)8-17(11)22-9-16-18(24-10-22)7-6-15-12(2)13(3)20(23)25-19(15)16/h4-8H,9-10H2,1-3H3
• InChIKey: LGCKYYCZPKNDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262051
• PubChem CID: 1806919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2091923
• LogD (pH = 7.4): 5.2091923
• Log P: 5.2091923
• Molar Refractivity: 98.3786 cm^3
• Polarizability: 37.36755 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds