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

• ChemBase ID: 206197
• Molecular Formular: C25H19Cl2NO3
• Molecular Mass: 452.32926
• Monoisotopic Mass: 451.07419883
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C25H19Cl2NO3/c26-18-7-6-17(22(27)12-18)10-11-28-14-21-23(30-15-28)9-8-19-20(13-24(29)31-25(19)21)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15H2
• InChIKey: KJLLLMIRXUXDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262107
• PubChem CID: 1807076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0889006
• LogD (pH = 7.4): 6.1591105
• Log P: 6.1600833
• Molar Refractivity: 131.9249 cm^3
• Polarizability: 47.36384 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