3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid

C24H24N6O2 — CID 54422380

About 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid

3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 54422380) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
• PubChem CID: 54422380
• Molecular Formula: C24H24N6O2
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
• SMILES: CCCCc1ncc(C=CC(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C24H24N6O2/c1-2-3-8-22-25-15-19(13-14-23(31)32)30(22)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)24-26-28-29-27-24/h4-7,9-15H,2-3,8,16H2,1H3,(H,31,32)(H,26,27,28,29)
• InChIKey: WBSHOVZMVNILND-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?

The IUPAC name of 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid (CID 54422380) is 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?

The canonical SMILES for 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(C=CC(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?

The InChIKey is WBSHOVZMVNILND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-2-3-8-22-25-15-19(13-14-23(31)32)30(22)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)24-26-28-29-27-24/h4-7,9-15H,2-3,8,16H2,1H3,(H,31,32)(H,26,27,28,29).

What are the key properties of 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid?

3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 428.50 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 54422380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).