butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C30H32N6O2 — CID 19792113

IUPACbutyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C30H32N6O2/c1-3-5-14-27-31-26-13-9-12-25(30(37)38-19-6-4-2)28(26)36(27)20-21-15-17-22(18-16-21)23-10-7-8-11-24(23)29-32-34-35-33-29/h7-13,15-18H,3-6,14,19-20H2,1-2H3,(H,32,33,34,35)
InChIKeyWCNAWENKGGEKNT-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.23
Rot. Bonds11

About butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 19792113) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID19792113
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Namebutyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIInChI=1S/C30H32N6O2/c1-3-5-14-27-31-26-13-9-12-25(30(37)38-19-6-4-2)28(26)36(27)20-21-15-17-22(18-16-21)23-10-7-8-11-24(23)29-32-34-35-33-29/h7-13,15-18H,3-6,14,19-20H2,1-2H3,(H,32,33,34,35)
InChIKeyWCNAWENKGGEKNT-UHFFFAOYSA-N
XLogP6.23
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 19792113) is butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12.
What is the InChIKey of butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is WCNAWENKGGEKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-3-5-14-27-31-26-13-9-12-25(30(37)38-19-6-4-2)28(26)36(27)20-21-15-17-22(18-16-21)23-10-7-8-11-24(23)29-32-34-35-33-29/h7-13,15-18H,3-6,14,19-20H2,1-2H3,(H,32,33,34,35).
What are the key properties of butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 508.63 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 19792113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).