[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C18H12F3N3O5 — CID 7914705

IUPAC[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESN#C/C(=C\c1ccco1)C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12F3N3O5/c19-12-3-4-13(17(21)16(12)20)24-14(25)8-23-15(26)9-29-18(27)10(7-22)6-11-2-1-5-28-11/h1-6H,8-9H2,(H,23,26)(H,24,25)/b10-6+
InChIKeyZTNGGEZDVFZDHG-UXBLZVDNSA-N
MW407.30 g/mol
LogP1.90
Rot. Bonds7

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7914705) has the molecular formula C18H12F3N3O5 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7914705
Molecular FormulaC18H12F3N3O5
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESN#C/C(=C\c1ccco1)C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12F3N3O5/c19-12-3-4-13(17(21)16(12)20)24-14(25)8-23-15(26)9-29-18(27)10(7-22)6-11-2-1-5-28-11/h1-6H,8-9H2,(H,23,26)(H,24,25)/b10-6+
InChIKeyZTNGGEZDVFZDHG-UXBLZVDNSA-N
XLogP1.90
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560226
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914466
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914692
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914483
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914514
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
trans-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11915717
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-benzofuran-2-carboxylate
CID 7194079
2-cyano-N-(2-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 842183
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7914705) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is N#C/C(=C\c1ccco1)C(=O)OCC(=O)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)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is ZTNGGEZDVFZDHG-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H12F3N3O5/c19-12-3-4-13(17(21)16(12)20)24-14(25)8-23-15(26)9-29-18(27)10(7-22)6-11-2-1-5-28-11/h1-6H,8-9H2,(H,23,26)(H,24,25)/b10-6+.
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 407.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7914705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).