2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide

C26H21N5O5 — CID 71950538

IUPAC2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H21N5O5/c1-2-35-24-13-17(12-18(15-27)26-29-21-8-3-4-9-22(21)30-26)10-11-23(24)36-16-25(32)28-19-6-5-7-20(14-19)31(33)34/h3-14H,2,16H2,1H3,(H,28,32)(H,29,30)
InChIKeyWOVLVKLTJOXVJU-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.95
Rot. Bonds9

About 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide

2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 71950538) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide
PubChem CID71950538
Molecular FormulaC26H21N5O5
Molecular Weight483.48 g/mol
Exact Mass483.15
IUPAC Name2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H21N5O5/c1-2-35-24-13-17(12-18(15-27)26-29-21-8-3-4-9-22(21)30-26)10-11-23(24)36-16-25(32)28-19-6-5-7-20(14-19)31(33)34/h3-14H,2,16H2,1H3,(H,28,32)(H,29,30)
InChIKeyWOVLVKLTJOXVJU-UHFFFAOYSA-N
XLogP4.95
TPSA143.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 6237634
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 17324429
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3847267
(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
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 3154208
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6071484
(E)-2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126379337
3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyanilino]benzoic acid
CID 73372336
3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4528039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide (CID 71950538) is 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide is CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide?
The InChIKey is WOVLVKLTJOXVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5/c1-2-35-24-13-17(12-18(15-27)26-29-21-8-3-4-9-22(21)30-26)10-11-23(24)36-16-25(32)28-19-6-5-7-20(14-19)31(33)34/h3-14H,2,16H2,1H3,(H,28,32)(H,29,30).
What are the key properties of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide?
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 483.48 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 71950538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).