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

• ChemBase ID: 207188
• Molecular Formular: C21H19Cl2NO3
• Molecular Mass: 404.28646
• Monoisotopic Mass: 403.07419883
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H19Cl2NO3/c1-12-13(2)21(25)27-20-16(12)5-6-19-17(20)10-24(11-26-19)8-7-14-3-4-15(22)9-18(14)23/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: IFYDEOUJZMWMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263098
• PubChem CID: 1778316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3489037
• LogD (pH = 7.4): 5.420831
• Log P: 5.4218297
• Molar Refractivity: 107.0113 cm^3
• Polarizability: 41.477707 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds