5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

C27H31ClN6O2 — CID 70296226

IUPAC5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(Cl)c(C2OCC(C)(C)CO2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H31ClN6O2/c1-4-5-10-22-29-24(28)23(26-35-16-27(2,3)17-36-26)34(22)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-9,11-14,26H,4-5,10,15-17H2,1-3H3,(H,30,31,32,33)
InChIKeyMWUKRZZOFIESDK-UHFFFAOYSA-N
MW507.04 g/mol
LogP5.85
Rot. Bonds8

About 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 70296226) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID70296226
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCc1nc(Cl)c(C2OCC(C)(C)CO2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H31ClN6O2/c1-4-5-10-22-29-24(28)23(26-35-16-27(2,3)17-36-26)34(22)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-9,11-14,26H,4-5,10,15-17H2,1-3H3,(H,30,31,32,33)
InChIKeyMWUKRZZOFIESDK-UHFFFAOYSA-N
XLogP5.85
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine
CID 123138482
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 20604726
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 70296226) is 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCc1nc(Cl)c(C2OCC(C)(C)CO2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is MWUKRZZOFIESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-4-5-10-22-29-24(28)23(26-35-16-27(2,3)17-36-26)34(22)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-30-32-33-31-25/h6-9,11-14,26H,4-5,10,15-17H2,1-3H3,(H,30,31,32,33).
What are the key properties of 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 507.04 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 70296226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).