(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile

C18H13Cl2N3O2 — CID 135725399

IUPAC(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
SMILESC[C@@H](Oc1cc(Cl)ccc1Cl)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H13Cl2N3O2/c1-10(25-16-8-11(19)6-7-13(16)20)17(24)12(9-21)18-22-14-4-2-3-5-15(14)23-18/h2-8,10,24H,1H3,(H,22,23)/b17-12-/t10-/m1/s1
InChIKeyUHXTVCSVCKCZRA-IQHDWMNZSA-N
MW374.23 g/mol
LogP5.13
Rot. Bonds4

About (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile

(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile (PubChem CID 135725399) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
PubChem CID135725399
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
SMILESC[C@@H](Oc1cc(Cl)ccc1Cl)/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H13Cl2N3O2/c1-10(25-16-8-11(19)6-7-13(16)20)17(24)12(9-21)18-22-14-4-2-3-5-15(14)23-18/h2-8,10,24H,1H3,(H,22,23)/b17-12-/t10-/m1/s1
InChIKeyUHXTVCSVCKCZRA-IQHDWMNZSA-N
XLogP5.13
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.23
LogP ≤ 55.13
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]-[(2,4-dichlorophenyl)methyl]-methylazanium
CID 135761708
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3,5-difluorobenzoate
CID 135836633
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
CID 135779678
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 135761694
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 135846304
2-(1H-benzimidazol-2-yl)-4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137122983
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
CID 135625211
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137294611

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile (CID 135725399) is (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile is C[C@@H](Oc1cc(Cl)ccc1Cl)/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile?
The InChIKey is UHXTVCSVCKCZRA-IQHDWMNZSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-10(25-16-8-11(19)6-7-13(16)20)17(24)12(9-21)18-22-14-4-2-3-5-15(14)23-18/h2-8,10,24H,1H3,(H,22,23)/b17-12-/t10-/m1/s1.
What are the key properties of (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile?
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile has a molecular weight of 374.23 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135725399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).