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

C25H18ClN3O8 — CID 19461888

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

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19461888) has the molecular formula C25H18ClN3O8 and a molecular weight of 523.89 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19461888
• Molecular Formula: C25H18ClN3O8
• Molecular Weight: 523.89 g/mol
• Exact Mass: 523.08
• IUPAC Name: 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C25H18ClN3O8/c1-15-3-2-4-19(9-15)36-21-11-16(10-18(12-21)29(33)34)27-25(30)24-8-6-20(37-24)14-35-23-7-5-17(28(31)32)13-22(23)26/h2-13H,14H2,1H3,(H,27,30)
• InChIKey: POEORBSJXPAWLI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 146.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.89
LogP ≤ 5	6.68
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-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19461888) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cccc(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-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is POEORBSJXPAWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O8/c1-15-3-2-4-19(9-15)36-21-11-16(10-18(12-21)29(33)34)27-25(30)24-8-6-20(37-24)14-35-23-7-5-17(28(31)32)13-22(23)26/h2-13H,14H2,1H3,(H,27,30).

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

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 523.89 g/mol, XLogP of 6.68, 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-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19461888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).