(E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile

C20H13ClN2 — CID 3003767

IUPAC(E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2/c21-17-11-9-15(10-12-17)18(14-22)20(16-6-2-1-3-7-16)19-8-4-5-13-23-19/h1-13H/b20-18-
InChIKeyDTMPHIBDOAJNRF-ZZEZOPTASA-N
MW316.79 g/mol
LogP5.22
Rot. Bonds3

About (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile (PubChem CID 3003767) has the molecular formula C20H13ClN2 and a molecular weight of 316.79 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile
PubChem CID3003767
Molecular FormulaC20H13ClN2
Molecular Weight316.79 g/mol
Exact Mass316.08
IUPAC Name(E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2/c21-17-11-9-15(10-12-17)18(14-22)20(16-6-2-1-3-7-16)19-8-4-5-13-23-19/h1-13H/b20-18-
InChIKeyDTMPHIBDOAJNRF-ZZEZOPTASA-N
XLogP5.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.79
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile (CID 3003767) is (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile is N#C/C(=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile?
The InChIKey is DTMPHIBDOAJNRF-ZZEZOPTASA-N. The full InChI is InChI=1S/C20H13ClN2/c21-17-11-9-15(10-12-17)18(14-22)20(16-6-2-1-3-7-16)19-8-4-5-13-23-19/h1-13H/b20-18-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile has a molecular weight of 316.79 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-phenyl-3-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 3003767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).