3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

C24H18F2N6O3 — CID 139726018

IUPAC3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1cc(F)c(-c2ccccc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C24H18F2N6O3/c1-2-35-24-27-20-9-5-8-16(23(33)34)21(20)32(24)12-13-10-19(26)17(11-18(13)25)14-6-3-4-7-15(14)22-28-30-31-29-22/h3-11H,2,12H2,1H3,(H,33,34)(H,28,29,30,31)
InChIKeyNUWMNETUUNFGQA-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.31
Rot. Bonds7

About 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid

3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (PubChem CID 139726018) has the molecular formula C24H18F2N6O3 and a molecular weight of 476.44 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
PubChem CID139726018
Molecular FormulaC24H18F2N6O3
Molecular Weight476.44 g/mol
Exact Mass476.14
IUPAC Name3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
SMILESCCOc1nc2cccc(C(=O)O)c2n1Cc1cc(F)c(-c2ccccc2-c2nn[nH]n2)cc1F
InChIInChI=1S/C24H18F2N6O3/c1-2-35-24-27-20-9-5-8-16(23(33)34)21(20)32(24)12-13-10-19(26)17(11-18(13)25)14-6-3-4-7-15(14)22-28-30-31-29-22/h3-11H,2,12H2,1H3,(H,33,34)(H,28,29,30,31)
InChIKeyNUWMNETUUNFGQA-UHFFFAOYSA-N
XLogP4.31
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
benzyl 2-amino-3-methylbutanoate;2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 71502731
2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668145
2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 54416253
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
N-cyclohexyl-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 90668151
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 11307973
ethane;2-ethoxy-3-ethylbenzimidazole-4-carboxylic acid
CID 143625160
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090
1-propan-2-yloxycarbonyloxyethyl 2-ethoxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]benzimidazole-4-carboxylate
CID 22596774
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
CID 162677037

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid (CID 139726018) is 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is CCOc1nc2cccc(C(=O)O)c2n1Cc1cc(F)c(-c2ccccc2-c2nn[nH]n2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
The InChIKey is NUWMNETUUNFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O3/c1-2-35-24-27-20-9-5-8-16(23(33)34)21(20)32(24)12-13-10-19(26)17(11-18(13)25)14-6-3-4-7-15(14)22-28-30-31-29-22/h3-11H,2,12H2,1H3,(H,33,34)(H,28,29,30,31).
What are the key properties of 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid?
3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid has a molecular weight of 476.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid is sourced from PubChem (CID 139726018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).