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

• ChemBase ID: 206241
• Molecular Formular: C26H21Cl2NO4
• Molecular Mass: 482.35524
• Monoisotopic Mass: 481.08476352
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C26H21Cl2NO4/c1-31-19-6-3-16(4-7-19)21-13-25(30)33-26-20(21)8-9-24-22(26)14-29(15-32-24)11-10-17-2-5-18(27)12-23(17)28/h2-9,12-13H,10-11,14-15H2,1H3
• InChIKey: HVPADWBHYGEWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262151
• PubChem CID: 1807222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.929855
• LogD (pH = 7.4): 6.001419
• Log P: 6.0024123
• Molar Refractivity: 138.3881 cm^3
• Polarizability: 49.890945 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds