(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile

C18H14FN3O — CID 1243673

IUPAC(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(F)cc3)ccc21
InChIInChI=1S/C18H14FN3O/c1-21-16-8-3-12(10-17(16)22(2)18(21)23)9-14(11-20)13-4-6-15(19)7-5-13/h3-10H,1-2H3/b14-9-
InChIKeyXEZWFOIJBOAYSC-ZROIWOOFSA-N
MW307.33 g/mol
LogP3.08
Rot. Bonds2

About (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile

(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile (PubChem CID 1243673) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile
PubChem CID1243673
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile
SMILESCn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(F)cc3)ccc21
InChIInChI=1S/C18H14FN3O/c1-21-16-8-3-12(10-17(16)22(2)18(21)23)9-14(11-20)13-4-6-15(19)7-5-13/h3-10H,1-2H3/b14-9-
InChIKeyXEZWFOIJBOAYSC-ZROIWOOFSA-N
XLogP3.08
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile (CID 1243673) is (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile is Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(F)cc3)ccc21.
What is the InChIKey of (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile?
The InChIKey is XEZWFOIJBOAYSC-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-21-16-8-3-12(10-17(16)22(2)18(21)23)9-14(11-20)13-4-6-15(19)7-5-13/h3-10H,1-2H3/b14-9-.
What are the key properties of (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile?
(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile has a molecular weight of 307.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1243673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).