2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid

C23H24N2O7 — CID 91225999

IUPAC2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1ccc2[nH]c(-c3ccccc3OC)nc2c1C(=O)OC
InChIInChI=1S/C23H24N2O7/c1-5-23(6-2,21(27)28)22(29)32-16-12-11-14-18(17(16)20(26)31-4)25-19(24-14)13-9-7-8-10-15(13)30-3/h7-12H,5-6H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyNKEISGDJEDOMBM-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.82
Rot. Bonds8

About 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid

2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid (PubChem CID 91225999) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid
PubChem CID91225999
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Oc1ccc2[nH]c(-c3ccccc3OC)nc2c1C(=O)OC
InChIInChI=1S/C23H24N2O7/c1-5-23(6-2,21(27)28)22(29)32-16-12-11-14-18(17(16)20(26)31-4)25-19(24-14)13-9-7-8-10-15(13)30-3/h7-12H,5-6H2,1-4H3,(H,24,25)(H,27,28)
InChIKeyNKEISGDJEDOMBM-UHFFFAOYSA-N
XLogP3.82
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid (CID 91225999) is 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid is CCC(CC)(C(=O)O)C(=O)Oc1ccc2[nH]c(-c3ccccc3OC)nc2c1C(=O)OC.
What is the InChIKey of 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid?
The InChIKey is NKEISGDJEDOMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-5-23(6-2,21(27)28)22(29)32-16-12-11-14-18(17(16)20(26)31-4)25-19(24-14)13-9-7-8-10-15(13)30-3/h7-12H,5-6H2,1-4H3,(H,24,25)(H,27,28).
What are the key properties of 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid?
2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid has a molecular weight of 440.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-methoxycarbonyl-2-(2-methoxyphenyl)-1H-benzimidazol-5-yl]oxycarbonyl]butanoic acid is sourced from PubChem (CID 91225999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).