4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one

C26H24IN7O — CID 67839197

About 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one

4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 67839197) has the molecular formula C26H24IN7O and a molecular weight of 577.43 g/mol. Its IUPAC name is 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 67839197
• Molecular Formula: C26H24IN7O
• Molecular Weight: 577.43 g/mol
• Exact Mass: 577.11
• IUPAC Name: 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2ccccc2I)c(=O)n1Cc1ccc(-c2cnccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H24IN7O/c1-2-3-6-20-17-34(24-8-5-4-7-23(24)27)26(35)33(20)16-18-9-11-19(12-10-18)22-15-28-14-13-21(22)25-29-31-32-30-25/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,29,30,31,32)
• InChIKey: HOOZHNATJBNEQV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.43
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (CID 67839197) is 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(-c2ccccc2I)c(=O)n1Cc1ccc(-c2cnccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

The InChIKey is HOOZHNATJBNEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN7O/c1-2-3-6-20-17-34(24-8-5-4-7-23(24)27)26(35)33(20)16-18-9-11-19(12-10-18)22-15-28-14-13-21(22)25-29-31-32-30-25/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,29,30,31,32).

What are the key properties of 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one?

4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 577.43 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 67839197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).