5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

C25H16ClF3N2O6 — CID 19458779

About 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide

5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (PubChem CID 19458779) has the molecular formula C25H16ClF3N2O6 and a molecular weight of 532.86 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
• PubChem CID: 19458779
• Molecular Formula: C25H16ClF3N2O6
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.06
• IUPAC Name: 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1ccc(COc2ccccc2Cl)o1
• InChI: InChI=1S/C25H16ClF3N2O6/c26-21-6-1-2-7-22(21)35-14-19-8-9-23(37-19)24(32)30-16-11-17(31(33)34)13-20(12-16)36-18-5-3-4-15(10-18)25(27,28)29/h1-13H,14H2,(H,30,32)
• InChIKey: WSSTZIPRUQUQDA-UHFFFAOYSA-N
• XLogP: 7.48
• 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	532.86
LogP ≤ 5	7.48
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-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide (CID 19458779) is 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is O=C(Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)c1ccc(COc2ccccc2Cl)o1.

What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

The InChIKey is WSSTZIPRUQUQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N2O6/c26-21-6-1-2-7-22(21)35-14-19-8-9-23(37-19)24(32)30-16-11-17(31(33)34)13-20(12-16)36-18-5-3-4-15(10-18)25(27,28)29/h1-13H,14H2,(H,30,32).

What are the key properties of 5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide?

5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide has a molecular weight of 532.86 g/mol, XLogP of 7.48, 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-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 19458779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).