(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile

C18H14ClN3O — CID 110537446

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C18H14ClN3O/c1-2-23-17-8-7-12(10-14(17)19)9-13(11-20)18-21-15-5-3-4-6-16(15)22-18/h3-10H,2H2,1H3,(H,21,22)/b13-9-
InChIKeyOFQGSMNZYNKGQA-LCYFTJDESA-N
MW323.78 g/mol
LogP4.68
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile (PubChem CID 110537446) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
PubChem CID110537446
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C18H14ClN3O/c1-2-23-17-8-7-12(10-14(17)19)9-13(11-20)18-21-15-5-3-4-6-16(15)22-18/h3-10H,2H2,1H3,(H,21,22)/b13-9-
InChIKeyOFQGSMNZYNKGQA-LCYFTJDESA-N
XLogP4.68
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 18229981
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 126378774
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 3899773
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126379337
(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532460
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 17324429

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile (CID 110537446) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile is CCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is OFQGSMNZYNKGQA-LCYFTJDESA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-2-23-17-8-7-12(10-14(17)19)9-13(11-20)18-21-15-5-3-4-6-16(15)22-18/h3-10H,2H2,1H3,(H,21,22)/b13-9-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 323.78 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 110537446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).