ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate

C26H21N5O6 — CID 138618273

IUPACethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCC)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C26H21N5O6/c1-3-36-25(32)15-6-9-18-20(11-15)29-23(27-18)14-5-8-17(22(13-14)31(34)35)24-28-19-10-7-16(12-21(19)30-24)26(33)37-4-2/h5-13H,3-4H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyGXVWUTXXWYYGIO-UHFFFAOYSA-N
MW499.48 g/mol
LogP5.03
Rot. Bonds7

About ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate

ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138618273) has the molecular formula C26H21N5O6 and a molecular weight of 499.48 g/mol. Its IUPAC name is ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate
PubChem CID138618273
Molecular FormulaC26H21N5O6
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Nameethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCC)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C26H21N5O6/c1-3-36-25(32)15-6-9-18-20(11-15)29-23(27-18)14-5-8-17(22(13-14)31(34)35)24-28-19-10-7-16(12-21(19)30-24)26(33)37-4-2/h5-13H,3-4H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyGXVWUTXXWYYGIO-UHFFFAOYSA-N
XLogP5.03
TPSA153.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate (CID 138618273) is ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)OCC)cc5[nH]4)c([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is GXVWUTXXWYYGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O6/c1-3-36-25(32)15-6-9-18-20(11-15)29-23(27-18)14-5-8-17(22(13-14)31(34)35)24-28-19-10-7-16(12-21(19)30-24)26(33)37-4-2/h5-13H,3-4H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 499.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-ethoxycarbonyl-1H-benzimidazol-2-yl)-3-nitrophenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138618273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).