5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide

C55H85N3O9 — CID 11498926

About 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide

5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide (PubChem CID 11498926) has the molecular formula C55H85N3O9 and a molecular weight of 932.30 g/mol. Its IUPAC name is 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide
• PubChem CID: 11498926
• Molecular Formula: C55H85N3O9
• Molecular Weight: 932.30 g/mol
• Exact Mass: 931.63
• IUPAC Name: 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide
• SMILES: CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)c([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)Nc2cc(C)ccc2OCCCCCCCC)c(OC)cc1OC
• InChI: InChI=1S/C55H85N3O9/c1-7-10-13-16-19-21-23-25-28-31-36-66-51-42-53(67-37-32-29-26-24-22-20-17-14-11-8-2)48(58(61)62)40-45(51)55(60)57-47-39-44(50(63-5)41-52(47)64-6)54(59)56-46-38-43(4)33-34-49(46)65-35-30-27-18-15-12-9-3/h33-34,38-42H,7-32,35-37H2,1-6H3,(H,56,59)(H,57,60)
• InChIKey: GRIXPHMAPXRYQS-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 147.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.30
LogP ≤ 5	15.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide?

The IUPAC name of 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide (CID 11498926) is 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide.

What is the SMILES notation for 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide?

The canonical SMILES for 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)c([N+](=O)[O-])cc1C(=O)Nc1cc(C(=O)Nc2cc(C)ccc2OCCCCCCCC)c(OC)cc1OC.

What is the InChIKey of 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide?

The InChIKey is GRIXPHMAPXRYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H85N3O9/c1-7-10-13-16-19-21-23-25-28-31-36-66-51-42-53(67-37-32-29-26-24-22-20-17-14-11-8-2)48(58(61)62)40-45(51)55(60)57-47-39-44(50(63-5)41-52(47)64-6)54(59)56-46-38-43(4)33-34-49(46)65-35-30-27-18-15-12-9-3/h33-34,38-42H,7-32,35-37H2,1-6H3,(H,56,59)(H,57,60).

What are the key properties of 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide?

5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide has a molecular weight of 932.30 g/mol, XLogP of 15.76, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-didodecoxy-5-nitrobenzoyl)amino]-2,4-dimethoxy-N-(5-methyl-2-octoxyphenyl)benzamide is sourced from PubChem (CID 11498926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).