5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C22H22Cl3NO7 — CID 57064229

About 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 57064229) has the molecular formula C22H22Cl3NO7 and a molecular weight of 518.78 g/mol. Its IUPAC name is 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• PubChem CID: 57064229
• Molecular Formula: C22H22Cl3NO7
• Molecular Weight: 518.78 g/mol
• Exact Mass: 517.05
• IUPAC Name: 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• SMILES: COC(=O)C1OC(c2ccc(OC)cc2OC)N(C(=O)OCC(Cl)(Cl)Cl)C1c1ccccc1
• InChI: InChI=1S/C22H22Cl3NO7/c1-29-14-9-10-15(16(11-14)30-2)19-26(21(28)32-12-22(23,24)25)17(13-7-5-4-6-8-13)18(33-19)20(27)31-3/h4-11,17-19H,12H2,1-3H3
• InChIKey: BILVNGJCOIZQIL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The IUPAC name of 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 57064229) is 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The canonical SMILES for 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)C1OC(c2ccc(OC)cc2OC)N(C(=O)OCC(Cl)(Cl)Cl)C1c1ccccc1.

What is the InChIKey of 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The InChIKey is BILVNGJCOIZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3NO7/c1-29-14-9-10-15(16(11-14)30-2)19-26(21(28)32-12-22(23,24)25)17(13-7-5-4-6-8-13)18(33-19)20(27)31-3/h4-11,17-19H,12H2,1-3H3.

What are the key properties of 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 518.78 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 57064229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).