5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide

C24H24F2N2O6 — CID 19450561

About 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19450561) has the molecular formula C24H24F2N2O6 and a molecular weight of 474.46 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide
• PubChem CID: 19450561
• Molecular Formula: C24H24F2N2O6
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.16
• IUPAC Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(OCC(F)F)cc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C24H24F2N2O6/c1-3-15(2)16-4-6-19(7-5-16)32-13-20-8-9-22(34-20)24(29)27-17-10-18(28(30)31)12-21(11-17)33-14-23(25)26/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,29)
• InChIKey: JXUAPHIIJNJMRF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 103.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	6.18
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-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19450561) is 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(OCC(F)F)cc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide?

The InChIKey is JXUAPHIIJNJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O6/c1-3-15(2)16-4-6-19(7-5-16)32-13-20-8-9-22(34-20)24(29)27-17-10-18(28(30)31)12-21(11-17)33-14-23(25)26/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,29).

What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide?

5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19450561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).