[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate

C22H11ClF5NO2 — CID 135074868

IUPAC[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(O/N=C(/C=C/c1ccccc1)c1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H11ClF5NO2/c23-14-9-5-4-8-13(14)15(11-10-12-6-2-1-3-7-12)29-31-22(30)16-17(24)19(26)21(28)20(27)18(16)25/h1-11H/b11-10+,29-15-
InChIKeyAEUUTBYHVIFQLI-SDHBTPFWSA-N
MW451.78 g/mol
LogP6.31
Rot. Bonds5

About [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate

[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 135074868) has the molecular formula C22H11ClF5NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID135074868
Molecular FormulaC22H11ClF5NO2
Molecular Weight451.78 g/mol
Exact Mass451.04
IUPAC Name[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(O/N=C(/C=C/c1ccccc1)c1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H11ClF5NO2/c23-14-9-5-4-8-13(14)15(11-10-12-6-2-1-3-7-12)29-31-22(30)16-17(24)19(26)21(28)20(27)18(16)25/h1-11H/b11-10+,29-15-
InChIKeyAEUUTBYHVIFQLI-SDHBTPFWSA-N
XLogP6.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-Difluoro-4-{[(4-fluorobenzoyl)oxy]ethanimidoyl}benzene
CID 9583125
1-{[(3-Chlorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5524658
[(Z)-1-(4-fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 5713498
3-[(Z)-N-[2-(4-chlorophenyl)ethoxy]-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzoic acid
CID 44593005
[Bis(4-fluorophenyl)methylideneamino] 4-fluorobenzoate
CID 2800151
[1-(4-Fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 2803461
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2-chlorobenzoate
CID 5714245
[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
CID 6367748
[1-(3,4-Difluorophenyl)ethylideneamino] 4-fluorobenzoate
CID 2799904
[Bis(4-fluorophenyl)methylideneamino] 4-chlorobenzoate
CID 2800149
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 3,4-dichlorobenzoate
CID 9583120
[(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate
CID 11212598

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate (CID 135074868) is [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate is O=C(O/N=C(/C=C/c1ccccc1)c1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is AEUUTBYHVIFQLI-SDHBTPFWSA-N. The full InChI is InChI=1S/C22H11ClF5NO2/c23-14-9-5-4-8-13(14)15(11-10-12-6-2-1-3-7-12)29-31-22(30)16-17(24)19(26)21(28)20(27)18(16)25/h1-11H/b11-10+,29-15-.
What are the key properties of [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
[(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 451.78 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-1-(2-chlorophenyl)-3-phenylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 135074868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).