ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate

C34H27Cl2F5N4O9 — CID 138725936

About ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate

ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate (PubChem CID 138725936) has the molecular formula C34H27Cl2F5N4O9 and a molecular weight of 801.50 g/mol. Its IUPAC name is ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
• PubChem CID: 138725936
• Molecular Formula: C34H27Cl2F5N4O9
• Molecular Weight: 801.50 g/mol
• Exact Mass: 800.11
• IUPAC Name: ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
• SMILES: CCOC(=O)COc1ncccc1Oc1cc(NC(=O)C=C(Nc2cc(Oc3cccnc3OCC(=O)OCC)c(Cl)cc2F)C(F)(F)F)c(F)cc1Cl
• InChI: InChI=1S/C34H27Cl2F5N4O9/c1-3-49-30(47)16-51-32-24(7-5-9-42-32)53-26-13-22(20(37)11-18(26)35)44-28(34(39,40)41)15-29(46)45-23-14-27(19(36)12-21(23)38)54-25-8-6-10-43-33(25)52-17-31(48)50-4-2/h5-15,44H,3-4,16-17H2,1-2H3,(H,45,46)
• InChIKey: YZPBLYPHUGIOPO-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 156.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.50
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?

The IUPAC name of ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate (CID 138725936) is ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?

The canonical SMILES for ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate is CCOC(=O)COc1ncccc1Oc1cc(NC(=O)C=C(Nc2cc(Oc3cccnc3OCC(=O)OCC)c(Cl)cc2F)C(F)(F)F)c(F)cc1Cl.

What is the InChIKey of ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?

The InChIKey is YZPBLYPHUGIOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2F5N4O9/c1-3-49-30(47)16-51-32-24(7-5-9-42-32)53-26-13-22(20(37)11-18(26)35)44-28(34(39,40)41)15-29(46)45-23-14-27(19(36)12-21(23)38)54-25-8-6-10-43-33(25)52-17-31(48)50-4-2/h5-15,44H,3-4,16-17H2,1-2H3,(H,45,46).

What are the key properties of ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate?

ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate has a molecular weight of 801.50 g/mol, XLogP of 8.03, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[2-chloro-5-[[4-[4-chloro-5-[[2-(2-ethoxy-2-oxoethoxy)-3-pyridinyl]oxy]-2-fluoroanilino]-1,1,1-trifluoro-4-oxobut-2-en-2-yl]amino]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 138725936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).