[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate

C19H11F6NO3 — CID 5369685

IUPAC[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate
SMILESO=C(O/C(=N\C(=C/C(=O)C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H11F6NO3/c20-18(21,22)14(11-15(27)19(23,24)25)26-16(12-7-3-1-4-8-12)29-17(28)13-9-5-2-6-10-13/h1-11H/b14-11-,26-16-
InChIKeyCAAUVILRPQJYFB-NSASKPSKSA-N
MW415.29 g/mol
LogP4.87
Rot. Bonds4

About [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate

[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate (PubChem CID 5369685) has the molecular formula C19H11F6NO3 and a molecular weight of 415.29 g/mol. Its IUPAC name is [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate.

Molecular Properties

Compound Name[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate
PubChem CID5369685
Molecular FormulaC19H11F6NO3
Molecular Weight415.29 g/mol
Exact Mass415.06
IUPAC Name[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate
SMILESO=C(O/C(=N\C(=C/C(=O)C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H11F6NO3/c20-18(21,22)14(11-15(27)19(23,24)25)26-16(12-7-3-1-4-8-12)29-17(28)13-9-5-2-6-10-13/h1-11H/b14-11-,26-16-
InChIKeyCAAUVILRPQJYFB-NSASKPSKSA-N
XLogP4.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 740239
ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate
CID 10337861
[2-(2,2,2-Trifluoroacetyl)iminocyclohexyl] benzoate
CID 134843169
methyl 4-{(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate
CID 740233
methyl 4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 740236
Methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
Methyl 2-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 72067935
Methyl 2-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 72067950
(4Z)-2-(2-fluorophenyl)-4-[4-(trifluoromethyl)benzylidene]-1,3-oxazol-5(4H)-one
CID 1912127
3-Penten-2-one, 1,1,1,5,5,5-hexafluoro-4-[(naphth-2-yl)(naphth-2-ylcarboxy)methylene]amino-
CID 5379254
4-[2-(3,4-Difluorophenyl)-2-oxoethylidene]-2-phenyl-1,3-oxazol-5-one
CID 53872058
4-[2-(3-Fluorophenyl)-2-oxoethylidene]-2-phenyl-1,3-oxazol-5-one
CID 54084055

Frequently Asked Questions

What is the IUPAC name of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate?
The IUPAC name of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate (CID 5369685) is [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate.
What is the SMILES notation for [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate?
The canonical SMILES for [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate is O=C(O/C(=N\C(=C/C(=O)C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate?
The InChIKey is CAAUVILRPQJYFB-NSASKPSKSA-N. The full InChI is InChI=1S/C19H11F6NO3/c20-18(21,22)14(11-15(27)19(23,24)25)26-16(12-7-3-1-4-8-12)29-17(28)13-9-5-2-6-10-13/h1-11H/b14-11-,26-16-.
What are the key properties of [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate?
[N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate has a molecular weight of 415.29 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl]-C-phenylcarbonimidoyl] benzoate is sourced from PubChem (CID 5369685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).