[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate

C25H28ClN7O5 — CID 89302009

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate (PubChem CID 89302009) has the molecular formula C25H28ClN7O5 and a molecular weight of 542.00 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate
• PubChem CID: 89302009
• Molecular Formula: C25H28ClN7O5
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.18
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate
• SMILES: CCCCc1nc(Cl)c(COC(=O)CCON(O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H28ClN7O5/c1-2-3-8-22-27-24(26)21(16-37-23(34)13-14-38-33(35)36)32(22)15-17-9-11-18(12-10-17)19-6-4-5-7-20(19)25-28-30-31-29-25/h4-7,9-12,35-36H,2-3,8,13-16H2,1H3,(H,28,29,30,31)
• InChIKey: WLAATXZVEDMQRI-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 151.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate (CID 89302009) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate.

What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate?

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate is CCCCc1nc(Cl)c(COC(=O)CCON(O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate?

The InChIKey is WLAATXZVEDMQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O5/c1-2-3-8-22-27-24(26)21(16-37-23(34)13-14-38-33(35)36)32(22)15-17-9-11-18(12-10-17)19-6-4-5-7-20(19)25-28-30-31-29-25/h4-7,9-12,35-36H,2-3,8,13-16H2,1H3,(H,28,29,30,31).

What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate?

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate has a molecular weight of 542.00 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate is sourced from PubChem (CID 89302009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).