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

C26H20ClN3O8 — CID 19463522

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

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19463522) has the molecular formula C26H20ClN3O8 and a molecular weight of 537.91 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19463522
• Molecular Formula: C26H20ClN3O8
• Molecular Weight: 537.91 g/mol
• Exact Mass: 537.09
• IUPAC Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H20ClN3O8/c1-15-3-4-16(2)25(9-15)38-21-11-17(10-19(12-21)30(34)35)28-26(31)24-8-6-20(37-24)14-36-23-7-5-18(29(32)33)13-22(23)27/h3-13H,14H2,1-2H3,(H,28,31)
• InChIKey: OTXMAXQIAPUEQH-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 146.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.91
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19463522) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is OTXMAXQIAPUEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O8/c1-15-3-4-16(2)25(9-15)38-21-11-17(10-19(12-21)30(34)35)28-26(31)24-8-6-20(37-24)14-36-23-7-5-18(29(32)33)13-22(23)27/h3-13H,14H2,1-2H3,(H,28,31).

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

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 537.91 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19463522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).