N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

C26H19Cl3N2O6 — CID 19415571

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19415571) has the molecular formula C26H19Cl3N2O6 and a molecular weight of 561.81 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19415571
• Molecular Formula: C26H19Cl3N2O6
• Molecular Weight: 561.81 g/mol
• Exact Mass: 560.03
• IUPAC Name: N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)c3ccc(COc4c(Cl)cc(Cl)cc4Cl)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H19Cl3N2O6/c1-14-3-4-15(2)24(7-14)37-20-11-17(10-18(12-20)31(33)34)30-26(32)23-6-5-19(36-23)13-35-25-21(28)8-16(27)9-22(25)29/h3-12H,13H2,1-2H3,(H,30,32)
• InChIKey: SPSGPUNZPUSYNJ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.81
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide (CID 19415571) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3ccc(COc4c(Cl)cc(Cl)cc4Cl)o3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

The InChIKey is SPSGPUNZPUSYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O6/c1-14-3-4-15(2)24(7-14)37-20-11-17(10-18(12-20)31(33)34)30-26(32)23-6-5-19(36-23)13-35-25-21(28)8-16(27)9-22(25)29/h3-12H,13H2,1-2H3,(H,30,32).

What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide?

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 561.81 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19415571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).