2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide

C25H19N5O5 — CID 6237634

IUPAC2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N5O5/c1-34-23-13-16(12-17(14-26)25-28-20-4-2-3-5-21(20)29-25)6-11-22(23)35-15-24(31)27-18-7-9-19(10-8-18)30(32)33/h2-13H,15H2,1H3,(H,27,31)(H,28,29)/b17-12+
InChIKeyVKQUKVLXPRCYFG-SFQUDFHCSA-N
MW469.46 g/mol
LogP4.56
Rot. Bonds8

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

2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide (PubChem CID 6237634) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
PubChem CID6237634
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC Name2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19N5O5/c1-34-23-13-16(12-17(14-26)25-28-20-4-2-3-5-21(20)29-25)6-11-22(23)35-15-24(31)27-18-7-9-19(10-8-18)30(32)33/h2-13H,15H2,1H3,(H,27,31)(H,28,29)/b17-12+
InChIKeyVKQUKVLXPRCYFG-SFQUDFHCSA-N
XLogP4.56
TPSA143.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.56
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-[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-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3847267
2-[4-[2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135526039
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
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-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
2-[4-[(E)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 135782573
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 135602708
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 17324429
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide (CID 6237634) is 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide?
The InChIKey is VKQUKVLXPRCYFG-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H19N5O5/c1-34-23-13-16(12-17(14-26)25-28-20-4-2-3-5-21(20)29-25)6-11-22(23)35-15-24(31)27-18-7-9-19(10-8-18)30(32)33/h2-13H,15H2,1H3,(H,27,31)(H,28,29)/b17-12+.
What are the key properties of 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide?
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide has a molecular weight of 469.46 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 6237634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).