4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate

C31H37N7O7 — CID 58165004

About 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate

4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate (PubChem CID 58165004) has the molecular formula C31H37N7O7 and a molecular weight of 619.68 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
• PubChem CID: 58165004
• Molecular Formula: C31H37N7O7
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.28
• IUPAC Name: 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)CCC(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H37N7O7/c1-4-9-26-32-29(31(2,3)41)28(25(39)16-17-27(40)44-18-7-8-19-45-38(42)43)37(26)20-21-12-14-22(15-13-21)23-10-5-6-11-24(23)30-33-35-36-34-30/h5-6,10-15,41H,4,7-9,16-20H2,1-3H3,(H,33,34,35,36)
• InChIKey: LZZNLMKLGXJKIJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 188.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

The IUPAC name of 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate (CID 58165004) is 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

The canonical SMILES for 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate is CCCc1nc(C(C)(C)O)c(C(=O)CCC(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

The InChIKey is LZZNLMKLGXJKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O7/c1-4-9-26-32-29(31(2,3)41)28(25(39)16-17-27(40)44-18-7-8-19-45-38(42)43)37(26)20-21-12-14-22(15-13-21)23-10-5-6-11-24(23)30-33-35-36-34-30/h5-6,10-15,41H,4,7-9,16-20H2,1-3H3,(H,33,34,35,36).

What are the key properties of 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate?

4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate has a molecular weight of 619.68 g/mol, XLogP of 4.45, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate is sourced from PubChem (CID 58165004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).