5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C26H21ClN2O6 — CID 19458705

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

5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19458705) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19458705
• Molecular Formula: C26H21ClN2O6
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.11
• IUPAC Name: 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1cc(C)cc(Oc2cc(NC(=O)c3ccc(COc4ccccc4Cl)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H21ClN2O6/c1-16-9-17(2)11-21(10-16)34-22-13-18(12-19(14-22)29(31)32)28-26(30)25-8-7-20(35-25)15-33-24-6-4-3-5-23(24)27/h3-14H,15H2,1-2H3,(H,28,30)
• InChIKey: RSZXYYFYVBRLQD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	7.08
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 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19458705) is 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cc(C)cc(Oc2cc(NC(=O)c3ccc(COc4ccccc4Cl)o3)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is RSZXYYFYVBRLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-16-9-17(2)11-21(10-16)34-22-13-18(12-19(14-22)29(31)32)28-26(30)25-8-7-20(35-25)15-33-24-6-4-3-5-23(24)27/h3-14H,15H2,1-2H3,(H,28,30).

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

5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 492.92 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19458705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).