2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile

C20H18N4O2 — CID 135927564

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile
SMILESC/C(=N/OCC(O)=C(C#N)c1nc2ccccc2[nH]1)c1ccc(C)cc1
InChIInChI=1S/C20H18N4O2/c1-13-7-9-15(10-8-13)14(2)24-26-12-19(25)16(11-21)20-22-17-5-3-4-6-18(17)23-20/h3-10,25H,12H2,1-2H3,(H,22,23)/b19-16?,24-14-
InChIKeyDHKWAIUCINFOLW-CUDQJPENSA-N
MW346.39 g/mol
LogP4.10
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile (PubChem CID 135927564) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile
PubChem CID135927564
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile
SMILESC/C(=N/OCC(O)=C(C#N)c1nc2ccccc2[nH]1)c1ccc(C)cc1
InChIInChI=1S/C20H18N4O2/c1-13-7-9-15(10-8-13)14(2)24-26-12-19(25)16(11-21)20-22-17-5-3-4-6-18(17)23-20/h3-10,25H,12H2,1-2H3,(H,22,23)/b19-16?,24-14-
InChIKeyDHKWAIUCINFOLW-CUDQJPENSA-N
XLogP4.10
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-4-(benzylideneamino)oxy-3-hydroxybut-2-enenitrile
CID 135717121
(Z)-2-(1H-benzimidazol-2-yl)-4-[(E)-benzylideneamino]oxy-3-hydroxybut-2-enenitrile
CID 135402700
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 137295295
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-methylthiophene-2-carboxylate
CID 135466317
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 135474074
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 4010403
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenylbutanoate
CID 135719889
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile (CID 135927564) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile is C/C(=N/OCC(O)=C(C#N)c1nc2ccccc2[nH]1)c1ccc(C)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile?
The InChIKey is DHKWAIUCINFOLW-CUDQJPENSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-7-9-15(10-8-13)14(2)24-26-12-19(25)16(11-21)20-22-17-5-3-4-6-18(17)23-20/h3-10,25H,12H2,1-2H3,(H,22,23)/b19-16?,24-14-.
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile has a molecular weight of 346.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile is sourced from PubChem (CID 135927564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).