methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate

C26H28N6O4 — CID 54387034

IUPACmethyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate
SMILESCCCc1nc(C(C)(C)O)c(-c2nn[nH]n2)n1Cc1ccc(-c2ccccc2C(=O)C(=O)OC)cc1
InChIInChI=1S/C26H28N6O4/c1-5-8-20-27-23(26(2,3)35)21(24-28-30-31-29-24)32(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)22(33)25(34)36-4/h6-7,9-14,35H,5,8,15H2,1-4H3,(H,28,29,30,31)
InChIKeyVDYVHJIYZAHIQK-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.31
Rot. Bonds9

About methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate

methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate (PubChem CID 54387034) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate
PubChem CID54387034
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Namemethyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate
SMILESCCCc1nc(C(C)(C)O)c(-c2nn[nH]n2)n1Cc1ccc(-c2ccccc2C(=O)C(=O)OC)cc1
InChIInChI=1S/C26H28N6O4/c1-5-8-20-27-23(26(2,3)35)21(24-28-30-31-29-24)32(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)22(33)25(34)36-4/h6-7,9-14,35H,5,8,15H2,1-4H3,(H,28,29,30,31)
InChIKeyVDYVHJIYZAHIQK-UHFFFAOYSA-N
XLogP3.31
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(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
5-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171379250
[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
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
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
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 123412137
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
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate (CID 54387034) is methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate is CCCc1nc(C(C)(C)O)c(-c2nn[nH]n2)n1Cc1ccc(-c2ccccc2C(=O)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate?
The InChIKey is VDYVHJIYZAHIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-5-8-20-27-23(26(2,3)35)21(24-28-30-31-29-24)32(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)22(33)25(34)36-4/h6-7,9-14,35H,5,8,15H2,1-4H3,(H,28,29,30,31).
What are the key properties of methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate?
methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate has a molecular weight of 488.55 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[[4-(2-hydroxypropan-2-yl)-2-propyl-5-(2H-tetrazol-5-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 54387034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).