methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate

C35H32N6O2 — CID 67530008

About methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate

methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 67530008) has the molecular formula C35H32N6O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 67530008
• Molecular Formula: C35H32N6O2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.26
• IUPAC Name: methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
• SMILES: CCCCc1nc2cc(C=Cc3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H32N6O2/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34/h5-13,15-22H,3-4,14,23H2,1-2H3,(H,37,38,39,40)
• InChIKey: VIUIOKHMAPCCJJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate (CID 67530008) is methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is CCCCc1nc2cc(C=Cc3ccccc3)c(C(=O)OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

The InChIKey is VIUIOKHMAPCCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O2/c1-3-4-14-33-36-31-21-27(20-15-24-10-6-5-7-11-24)30(35(42)43-2)22-32(31)41(33)23-25-16-18-26(19-17-25)28-12-8-9-13-29(28)34-37-39-40-38-34/h5-13,15-22H,3-4,14,23H2,1-2H3,(H,37,38,39,40).

What are the key properties of methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate?

methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-butyl-6-(2-phenylethenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 67530008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).