[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate

C25H28ClN7O6 — CID 89302464

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate (PubChem CID 89302464) has the molecular formula C25H28ClN7O6 and a molecular weight of 558.00 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate
• PubChem CID: 89302464
• Molecular Formula: C25H28ClN7O6
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.18
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate
• SMILES: CCCCc1nc(Cl)c(COC(=O)OC(C)ON(O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H28ClN7O6/c1-3-4-9-22-27-23(26)21(15-37-25(34)38-16(2)39-33(35)36)32(22)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-28-30-31-29-24/h5-8,10-13,16,35-36H,3-4,9,14-15H2,1-2H3,(H,28,29,30,31)
• InChIKey: HTQCJMMZJYAFKY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 160.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-(dihydroxyamino)oxyethyl carbonate?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate (CID 89302464) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate.

What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate?

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate is CCCCc1nc(Cl)c(COC(=O)OC(C)ON(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 1-(dihydroxyamino)oxyethyl carbonate?

The InChIKey is HTQCJMMZJYAFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O6/c1-3-4-9-22-27-23(26)21(15-37-25(34)38-16(2)39-33(35)36)32(22)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-28-30-31-29-24/h5-8,10-13,16,35-36H,3-4,9,14-15H2,1-2H3,(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 1-(dihydroxyamino)oxyethyl carbonate?

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 1-(dihydroxyamino)oxyethyl carbonate has a molecular weight of 558.00 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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 1-(dihydroxyamino)oxyethyl carbonate is sourced from PubChem (CID 89302464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).