(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile

C17H11ClFN3O2 — CID 135788770

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)COc1ccc(F)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H11ClFN3O2/c18-12-7-10(19)5-6-16(12)24-9-15(23)11(8-20)17-21-13-3-1-2-4-14(13)22-17/h1-7,23H,9H2,(H,21,22)/b15-11-
InChIKeyUNHVOARNUKPAIY-PTNGSMBKSA-N
MW343.75 g/mol
LogP4.23
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile (PubChem CID 135788770) has the molecular formula C17H11ClFN3O2 and a molecular weight of 343.75 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile
PubChem CID135788770
Molecular FormulaC17H11ClFN3O2
Molecular Weight343.75 g/mol
Exact Mass343.05
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)COc1ccc(F)cc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H11ClFN3O2/c18-12-7-10(19)5-6-16(12)24-9-15(23)11(8-20)17-21-13-3-1-2-4-14(13)22-17/h1-7,23H,9H2,(H,21,22)/b15-11-
InChIKeyUNHVOARNUKPAIY-PTNGSMBKSA-N
XLogP4.23
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 135773614
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]but-2-enenitrile
CID 135404680
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 137266459
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 135591626
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-chlorobenzoate
CID 137266451
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 135916202
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4299582
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile (CID 135788770) is (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)COc1ccc(F)cc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile?
The InChIKey is UNHVOARNUKPAIY-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H11ClFN3O2/c18-12-7-10(19)5-6-16(12)24-9-15(23)11(8-20)17-21-13-3-1-2-4-14(13)22-17/h1-7,23H,9H2,(H,21,22)/b15-11-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile has a molecular weight of 343.75 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135788770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).