hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate

C42H61N3O6 — CID 23382997

About hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate

hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate (PubChem CID 23382997) has the molecular formula C42H61N3O6 and a molecular weight of 703.97 g/mol. Its IUPAC name is hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate.

Molecular Properties

• Compound Name: hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate
• PubChem CID: 23382997
• Molecular Formula: C42H61N3O6
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.46
• IUPAC Name: hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)CC(=O)c2[nH]c(=O)n(CCCC)c2-c2ccccc2)c(OC(C)C)c1
• InChI: InChI=1S/C42H61N3O6/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-23-29-50-41(48)34-26-27-35(37(30-34)51-32(3)4)43-38(47)31-36(46)39-40(33-24-21-20-22-25-33)45(28-8-6-2)42(49)44-39/h20-22,24-27,30,32H,5-19,23,28-29,31H2,1-4H3,(H,43,47)(H,44,49)
• InChIKey: QJAJULLJNDLSOD-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?

The IUPAC name of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate (CID 23382997) is hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate.

What is the SMILES notation for hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?

The canonical SMILES for hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)CC(=O)c2[nH]c(=O)n(CCCC)c2-c2ccccc2)c(OC(C)C)c1.

What is the InChIKey of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?

The InChIKey is QJAJULLJNDLSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N3O6/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-23-29-50-41(48)34-26-27-35(37(30-34)51-32(3)4)43-38(47)31-36(46)39-40(33-24-21-20-22-25-33)45(28-8-6-2)42(49)44-39/h20-22,24-27,30,32H,5-19,23,28-29,31H2,1-4H3,(H,43,47)(H,44,49).

What are the key properties of hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate?

hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate has a molecular weight of 703.97 g/mol, XLogP of 10.28, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl 4-[[3-(3-butyl-2-oxo-4-phenyl-1H-imidazol-5-yl)-3-oxopropanoyl]amino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 23382997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).