1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate

C24H20N6O4 — CID 70323315

IUPAC1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate
SMILESCC(O)OC(=O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C24H20N6O4/c1-14(31)34-23(32)19-7-4-8-20-21(19)30(24(33)25-20)13-15-9-11-16(12-10-15)17-5-2-3-6-18(17)22-26-28-29-27-22/h2-12,14,31H,13H2,1H3,(H,25,33)(H,26,27,28,29)
InChIKeyDSKPOFBEYGHQND-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.72
Rot. Bonds6

About 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate

1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 70323315) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID70323315
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate
SMILESCC(O)OC(=O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C24H20N6O4/c1-14(31)34-23(32)19-7-4-8-20-21(19)30(24(33)25-20)13-15-9-11-16(12-10-15)17-5-2-3-6-18(17)22-26-28-29-27-22/h2-12,14,31H,13H2,1H3,(H,25,33)(H,26,27,28,29)
InChIKeyDSKPOFBEYGHQND-UHFFFAOYSA-N
XLogP2.72
TPSA138.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-cyclohexylperoxycarbonyloxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate
CID 156769937
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
[(1R)-1-cyclohexyloxycarbonyloxyethyl] 2-methoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 95198716
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729
1-cyclohexyloxycarbonyloxyethyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 19889601
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
methyl 2-[ethyl(methyl)amino]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654737
4-butan-2-yl-5-tert-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazol-2-one
CID 67910306
1-(oxan-3-yloxycarbonyloxy)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 24797478
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate (CID 70323315) is 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate is CC(O)OC(=O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12.
What is the InChIKey of 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is DSKPOFBEYGHQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-14(31)34-23(32)19-7-4-8-20-21(19)30(24(33)25-20)13-15-9-11-16(12-10-15)17-5-2-3-6-18(17)22-26-28-29-27-22/h2-12,14,31H,13H2,1H3,(H,25,33)(H,26,27,28,29).
What are the key properties of 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate?
1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 456.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 70323315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).