N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide

C22H18Cl5NO4 — CID 19244113

About N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide

N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (PubChem CID 19244113) has the molecular formula C22H18Cl5NO4 and a molecular weight of 537.65 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
• PubChem CID: 19244113
• Molecular Formula: C22H18Cl5NO4
• Molecular Weight: 537.65 g/mol
• Exact Mass: 534.97
• IUPAC Name: N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
• SMILES: CC1CC1c1ccc(CN(Cc2ccco2)C(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
• InChI: InChI=1S/C22H18Cl5NO4/c1-11-7-14(11)15-5-4-13(32-15)9-28(8-12-3-2-6-30-12)16(29)10-31-22-20(26)18(24)17(23)19(25)21(22)27/h2-6,11,14H,7-10H2,1H3
• InChIKey: LDVPHCUWQRMHQM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 55.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?

The IUPAC name of N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide (CID 19244113) is N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?

The canonical SMILES for N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is CC1CC1c1ccc(CN(Cc2ccco2)C(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.

What is the InChIKey of N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?

The InChIKey is LDVPHCUWQRMHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl5NO4/c1-11-7-14(11)15-5-4-13(32-15)9-28(8-12-3-2-6-30-12)16(29)10-31-22-20(26)18(24)17(23)19(25)21(22)27/h2-6,11,14H,7-10H2,1H3.

What are the key properties of N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide?

N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide has a molecular weight of 537.65 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(2,3,4,5,6-pentachlorophenoxy)acetamide is sourced from PubChem (CID 19244113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).