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

C27H26N6O2 — CID 19792156

IUPACmethyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N6O2/c1-3-4-12-24-28-25-22(27(34)35-2)10-7-11-23(25)33(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-31-32-30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30,31,32)
InChIKeyARXMRJQDGNRGDO-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.06
Rot. Bonds8

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

methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 19792156) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID19792156
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Namemethyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N6O2/c1-3-4-12-24-28-25-22(27(34)35-2)10-7-11-23(25)33(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-31-32-30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30,31,32)
InChIKeyARXMRJQDGNRGDO-UHFFFAOYSA-N
XLogP5.06
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 19792156) is methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is ARXMRJQDGNRGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-3-4-12-24-28-25-22(27(34)35-2)10-7-11-23(25)33(24)17-18-13-15-19(16-14-18)20-8-5-6-9-21(20)26-29-31-32-30-26/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30,31,32).
What are the key properties of methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 19792156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).