2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide

C24H17ClN4O2 — CID 126050353

IUPAC2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
SMILESN#C/C(=C\c1cc(Cl)ccc1OCC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H17ClN4O2/c25-18-10-11-22(31-15-23(30)27-19-6-2-1-3-7-19)16(13-18)12-17(14-26)24-28-20-8-4-5-9-21(20)29-24/h1-13H,15H2,(H,27,30)(H,28,29)/b17-12+
InChIKeyBJRVGHNGWHMEPS-SFQUDFHCSA-N
MW428.88 g/mol
LogP5.30
Rot. Bonds6

About 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide

2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide (PubChem CID 126050353) has the molecular formula C24H17ClN4O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
PubChem CID126050353
Molecular FormulaC24H17ClN4O2
Molecular Weight428.88 g/mol
Exact Mass428.10
IUPAC Name2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
SMILESN#C/C(=C\c1cc(Cl)ccc1OCC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H17ClN4O2/c25-18-10-11-22(31-15-23(30)27-19-6-2-1-3-7-19)16(13-18)12-17(14-26)24-28-20-8-4-5-9-21(20)29-24/h1-13H,15H2,(H,27,30)(H,28,29)/b17-12+
InChIKeyBJRVGHNGWHMEPS-SFQUDFHCSA-N
XLogP5.30
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
CID 135413357
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate
CID 126076073
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 6237634
2-[2-[2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-4-nitrophenoxy]-N-phenylacetamide
CID 135413356
2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126395542
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 71950538
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 3154208
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126395821

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide (CID 126050353) is 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide is N#C/C(=C\c1cc(Cl)ccc1OCC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide?
The InChIKey is BJRVGHNGWHMEPS-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H17ClN4O2/c25-18-10-11-22(31-15-23(30)27-19-6-2-1-3-7-19)16(13-18)12-17(14-26)24-28-20-8-4-5-9-21(20)29-24/h1-13H,15H2,(H,27,30)(H,28,29)/b17-12+.
What are the key properties of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide?
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide has a molecular weight of 428.88 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126050353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).