2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid

C25H25N7O3 — CID 54416253

IUPAC2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCc1cc(-c2nn[nH]n2)n(-c2ccc(Cn3c(OCC)nc4cccc(C(=O)O)c43)cc2)c1
InChIInChI=1S/C25H25N7O3/c1-3-6-17-13-21(23-27-29-30-28-23)31(15-17)18-11-9-16(10-12-18)14-32-22-19(24(33)34)7-5-8-20(22)26-25(32)35-4-2/h5,7-13,15H,3-4,6,14H2,1-2H3,(H,33,34)(H,27,28,29,30)
InChIKeyVXQHXJLLYHVYRX-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.10
Rot. Bonds9

About 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 54416253) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID54416253
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
SMILESCCCc1cc(-c2nn[nH]n2)n(-c2ccc(Cn3c(OCC)nc4cccc(C(=O)O)c43)cc2)c1
InChIInChI=1S/C25H25N7O3/c1-3-6-17-13-21(23-27-29-30-28-23)31(15-17)18-11-9-16(10-12-18)14-32-22-19(24(33)34)7-5-8-20(22)26-25(32)35-4-2/h5,7-13,15H,3-4,6,14H2,1-2H3,(H,33,34)(H,27,28,29,30)
InChIKeyVXQHXJLLYHVYRX-UHFFFAOYSA-N
XLogP4.10
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-ethoxy-3-[[4-[4-ethyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
CID 54090017
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 54244716
3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
CID 139726018
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
2-butyl-3-[[4-[3-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15224472
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668145
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
ethane;2-ethoxy-3-ethylbenzimidazole-4-carboxylic acid
CID 143625160
N-cyclohexyl-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668151

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 54416253) is 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCCc1cc(-c2nn[nH]n2)n(-c2ccc(Cn3c(OCC)nc4cccc(C(=O)O)c43)cc2)c1.
What is the InChIKey of 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is VXQHXJLLYHVYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-3-6-17-13-21(23-27-29-30-28-23)31(15-17)18-11-9-16(10-12-18)14-32-22-19(24(33)34)7-5-8-20(22)26-25(32)35-4-2/h5,7-13,15H,3-4,6,14H2,1-2H3,(H,33,34)(H,27,28,29,30).
What are the key properties of 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid?
2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 471.52 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 54416253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).