ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C24H26N6O3 — CID 143199226

IUPACethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)O)nc(C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O3/c1-5-33-23(31)20-21(24(3,4)32)25-15(2)30(20)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)22-26-28-29-27-22/h6-13,32H,5,14H2,1-4H3,(H,26,27,28,29)
InChIKeyYECHVGYVYBARTQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.49
Rot. Bonds7

About ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 143199226) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID143199226
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Nameethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)O)nc(C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O3/c1-5-33-23(31)20-21(24(3,4)32)25-15(2)30(20)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)22-26-28-29-27-22/h6-13,32H,5,14H2,1-4H3,(H,26,27,28,29)
InChIKeyYECHVGYVYBARTQ-UHFFFAOYSA-N
XLogP3.49
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-(2-hydroxypropan-2-yl)-2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19036114
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 71481052
(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 91168106
[2-(nitrooxymethyl)phenyl]methyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11227297
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19036090
2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11330829
5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19036069
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
ethyl 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10790138
ethoxycarbonyloxymethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-butyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate;(5-methyl-2-oxo-1,3-dioxol-4-yl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 158991046
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
CID 58165004

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 143199226) is ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCOC(=O)c1c(C(C)(C)O)nc(C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is YECHVGYVYBARTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-5-33-23(31)20-21(24(3,4)32)25-15(2)30(20)14-16-10-12-17(13-11-16)18-8-6-7-9-19(18)22-26-28-29-27-22/h6-13,32H,5,14H2,1-4H3,(H,26,27,28,29).
What are the key properties of ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 143199226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).