[(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate

C21H11F5N2O2 — CID 135074363

IUPAC[(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(O/N=C(/C=C/c1ccccc1)c1ccncc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H11F5N2O2/c22-16-15(17(23)19(25)20(26)18(16)24)21(29)30-28-14(13-8-10-27-11-9-13)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+,28-14-
InChIKeyBIAGOYLUIJXAFH-FKAYXISLSA-N
MW418.32 g/mol
LogP5.05
Rot. Bonds5

About [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate

[(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 135074363) has the molecular formula C21H11F5N2O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID135074363
Molecular FormulaC21H11F5N2O2
Molecular Weight418.32 g/mol
Exact Mass418.07
IUPAC Name[(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(O/N=C(/C=C/c1ccccc1)c1ccncc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H11F5N2O2/c22-16-15(17(23)19(25)20(26)18(16)24)21(29)30-28-14(13-8-10-27-11-9-13)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+,28-14-
InChIKeyBIAGOYLUIJXAFH-FKAYXISLSA-N
XLogP5.05
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate (CID 135074363) is [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate is O=C(O/N=C(/C=C/c1ccccc1)c1ccncc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is BIAGOYLUIJXAFH-FKAYXISLSA-N. The full InChI is InChI=1S/C21H11F5N2O2/c22-16-15(17(23)19(25)20(26)18(16)24)21(29)30-28-14(13-8-10-27-11-9-13)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+,28-14-.
What are the key properties of [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
[(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 418.32 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-3-phenyl-1-pyridin-4-ylprop-2-enylidene]amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 135074363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).