[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C20H15F5N2O5 — CID 29379398

IUPAC[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H15F5N2O5/c21-13-6-7-14(19(23)18(13)22)27-15(28)9-26-16(29)10-31-17(30)8-3-11-1-4-12(5-2-11)32-20(24)25/h1-8,20H,9-10H2,(H,26,29)(H,27,28)/b8-3+
InChIKeyXJPZYZDSUWKANO-FPYGCLRLSA-N
MW458.34 g/mol
LogP3.02
Rot. Bonds9

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 29379398) has the molecular formula C20H15F5N2O5 and a molecular weight of 458.34 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID29379398
Molecular FormulaC20H15F5N2O5
Molecular Weight458.34 g/mol
Exact Mass458.09
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H15F5N2O5/c21-13-6-7-14(19(23)18(13)22)27-15(28)9-26-16(29)10-31-17(30)8-3-11-1-4-12(5-2-11)32-20(24)25/h1-8,20H,9-10H2,(H,26,29)(H,27,28)/b8-3+
InChIKeyXJPZYZDSUWKANO-FPYGCLRLSA-N
XLogP3.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 2509246
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 3441870
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 31975754
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 9011002
3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 4845144
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018627
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 29379398) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is XJPZYZDSUWKANO-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H15F5N2O5/c21-13-6-7-14(19(23)18(13)22)27-15(28)9-26-16(29)10-31-17(30)8-3-11-1-4-12(5-2-11)32-20(24)25/h1-8,20H,9-10H2,(H,26,29)(H,27,28)/b8-3+.
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 458.34 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 29379398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).