ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate

C23H22ClF3N2O8S — CID 57268585

About ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate

ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate (PubChem CID 57268585) has the molecular formula C23H22ClF3N2O8S and a molecular weight of 578.95 g/mol. Its IUPAC name is ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate
• PubChem CID: 57268585
• Molecular Formula: C23H22ClF3N2O8S
• Molecular Weight: 578.95 g/mol
• Exact Mass: 578.07
• IUPAC Name: ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate
• SMILES: CCOC(=O)C(C)SC(=O)CONC(=COC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H22ClF3N2O8S/c1-4-35-22(31)13(2)38-21(30)12-36-28-18(11-34-3)16-10-15(6-7-19(16)29(32)33)37-20-8-5-14(9-17(20)24)23(25,26)27/h5-11,13,28H,4,12H2,1-3H3
• InChIKey: DBMIXQXGBIPWNA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.95
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate?

The IUPAC name of ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate (CID 57268585) is ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate.

What is the SMILES notation for ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate?

The canonical SMILES for ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate is CCOC(=O)C(C)SC(=O)CONC(=COC)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate?

The InChIKey is DBMIXQXGBIPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O8S/c1-4-35-22(31)13(2)38-21(30)12-36-28-18(11-34-3)16-10-15(6-7-19(16)29(32)33)37-20-8-5-14(9-17(20)24)23(25,26)27/h5-11,13,28H,4,12H2,1-3H3.

What are the key properties of ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate?

ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate has a molecular weight of 578.95 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethenyl]amino]oxyacetyl]sulfanylpropanoate is sourced from PubChem (CID 57268585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).