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

• ChemBase ID: 206844
• Molecular Formular: C21H19Cl2NO3
• Molecular Mass: 404.28646
• Monoisotopic Mass: 403.07419883
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H19Cl2NO3/c1-2-13-9-20(25)27-21-16(13)5-6-19-17(21)11-24(12-26-19)8-7-14-3-4-15(22)10-18(14)23/h3-6,9-10H,2,7-8,11-12H2,1H3
• InChIKey: WPAFWILUECYSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262754
• PubChem CID: 1777373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.397696
• LogD (pH = 7.4): 5.4698462
• Log P: 5.470848
• Molar Refractivity: 107.2552 cm^3
• Polarizability: 41.477825 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds