5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide

C18H5Cl5F5NO3 — CID 19465854

About 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide

5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide (PubChem CID 19465854) has the molecular formula C18H5Cl5F5NO3 and a molecular weight of 555.50 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
• PubChem CID: 19465854
• Molecular Formula: C18H5Cl5F5NO3
• Molecular Weight: 555.50 g/mol
• Exact Mass: 552.86
• IUPAC Name: 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C18H5Cl5F5NO3/c19-6-7(20)9(22)17(10(23)8(6)21)31-3-4-1-2-5(32-4)18(30)29-16-14(27)12(25)11(24)13(26)15(16)28/h1-2H,3H2,(H,29,30)
• InChIKey: ZBFNCLCXDLZDJQ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 51.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?

The IUPAC name of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide (CID 19465854) is 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide.

What is the SMILES notation for 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?

The canonical SMILES for 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

What is the InChIKey of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?

The InChIKey is ZBFNCLCXDLZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5Cl5F5NO3/c19-6-7(20)9(22)17(10(23)8(6)21)31-3-4-1-2-5(32-4)18(30)29-16-14(27)12(25)11(24)13(26)15(16)28/h1-2H,3H2,(H,29,30).

What are the key properties of 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?

5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide has a molecular weight of 555.50 g/mol, XLogP of 8.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 19465854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).