diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate

C23H24N2O7 — CID 59645488

IUPACdiethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2[nH]c(-c3ccccc3OC)nc2c1C(=O)OC
InChIInChI=1S/C23H24N2O7/c1-5-31-22(27)18(23(28)32-6-2)14-11-12-15-19(17(14)21(26)30-4)25-20(24-15)13-9-7-8-10-16(13)29-3/h7-12,18H,5-6H2,1-4H3,(H,24,25)
InChIKeyRKLURXYQLSKWDT-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.23
Rot. Bonds8

About diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate

diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate (PubChem CID 59645488) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate
PubChem CID59645488
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Namediethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2[nH]c(-c3ccccc3OC)nc2c1C(=O)OC
InChIInChI=1S/C23H24N2O7/c1-5-31-22(27)18(23(28)32-6-2)14-11-12-15-19(17(14)21(26)30-4)25-20(24-15)13-9-7-8-10-16(13)29-3/h7-12,18H,5-6H2,1-4H3,(H,24,25)
InChIKeyRKLURXYQLSKWDT-UHFFFAOYSA-N
XLogP3.23
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid
CID 91225999
methyl 2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445134
methyl 2-(2-methoxyphenyl)-5-propan-2-yl-1H-imidazole-4-carboxylate
CID 43445130
methyl 2-(2-ethoxyphenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 28556320
2-(2-ethoxyphenyl)-4-methyl-1H-benzimidazole
CID 60646509
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
3-[2-(2-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301524
2-(2-methoxyphenyl)-4-nitro-1H-benzimidazole
CID 59843298
ethyl 4-(2-methoxyphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 44605551
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
2-(2-ethoxyphenyl)-8-methoxy-3H-quinazolin-4-one
CID 135966513
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate?
The IUPAC name of diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate (CID 59645488) is diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc2[nH]c(-c3ccccc3OC)nc2c1C(=O)OC.
What is the InChIKey of diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate?
The InChIKey is RKLURXYQLSKWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-5-31-22(27)18(23(28)32-6-2)14-11-12-15-19(17(14)21(26)30-4)25-20(24-15)13-9-7-8-10-16(13)29-3/h7-12,18H,5-6H2,1-4H3,(H,24,25).
What are the key properties of diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate?
diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate has a molecular weight of 440.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]propanedioate is sourced from PubChem (CID 59645488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).