[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C23H17N3O5 — CID 23887876

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3[nH]2)cc1
InChIInChI=1S/C23H17N3O5/c1-14-5-7-15(8-6-14)22-24-19-10-9-17(12-20(19)25-22)23(28)31-13-21(27)16-3-2-4-18(11-16)26(29)30/h2-12H,13H2,1H3,(H,24,25)
InChIKeyXHZNCWRQNAGBPW-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.49
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23887876) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23887876
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3[nH]2)cc1
InChIInChI=1S/C23H17N3O5/c1-14-5-7-15(8-6-14)22-24-19-10-9-17(12-20(19)25-22)23(28)31-13-21(27)16-3-2-4-18(11-16)26(29)30/h2-12H,13H2,1H3,(H,24,25)
InChIKeyXHZNCWRQNAGBPW-UHFFFAOYSA-N
XLogP4.49
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
(2-oxo-2-pyridin-4-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831665
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
[2-(dicyclohexylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943749
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1347036
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23887876) is [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3[nH]2)cc1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is XHZNCWRQNAGBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-14-5-7-15(8-6-14)22-24-19-10-9-17(12-20(19)25-22)23(28)31-13-21(27)16-3-2-4-18(11-16)26(29)30/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23887876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).