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

C25H17Cl2FN2O6 — CID 19453050

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

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19453050) has the molecular formula C25H17Cl2FN2O6 and a molecular weight of 531.32 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19453050
• Molecular Formula: C25H17Cl2FN2O6
• Molecular Weight: 531.32 g/mol
• Exact Mass: 530.04
• IUPAC Name: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H17Cl2FN2O6/c1-14-8-15(26)2-5-22(14)36-20-11-17(10-18(12-20)30(32)33)29-25(31)24-7-4-19(35-24)13-34-23-6-3-16(28)9-21(23)27/h2-12H,13H2,1H3,(H,29,31)
• InChIKey: PMDPQCVESZDPSZ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.32
LogP ≤ 5	7.57
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-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19453050) is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2ccc(COc3ccc(F)cc3Cl)o2)cc([N+](=O)[O-])c1.

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

The InChIKey is PMDPQCVESZDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN2O6/c1-14-8-15(26)2-5-22(14)36-20-11-17(10-18(12-20)30(32)33)29-25(31)24-7-4-19(35-24)13-34-23-6-3-16(28)9-21(23)27/h2-12H,13H2,1H3,(H,29,31).

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

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 531.32 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19453050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).