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

C27H26N6O2 — CID 15069407

IUPACmethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=C(C=C2)C(=O)OC
InChIInChI=1S/C27H26N6O2/c1-3-4-9-25-28-23-15-14-20(27(34)35-2)16-24(23)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32)
InChIKeySKZZRBRUHRIAGC-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.50
Rot. Bonds9

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

methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 15069407) has the molecular formula C27H26N6O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
PubChem CID15069407
Molecular FormulaC27H26N6O2
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Namemethyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
SMILESCCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=C(C=C2)C(=O)OC
InChIInChI=1S/C27H26N6O2/c1-3-4-9-25-28-23-15-14-20(27(34)35-2)16-24(23)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32)
InChIKeySKZZRBRUHRIAGC-UHFFFAOYSA-N
XLogP5.50
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity687

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (CID 15069407) is methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=C(C=C2)C(=O)OC.
What is the InChIKey of methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is SKZZRBRUHRIAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-3-4-9-25-28-23-15-14-20(27(34)35-2)16-24(23)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32).
What are the key properties of methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 15069407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).