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

C22H19Cl5N2O3 — CID 19465788

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

N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19465788) has the molecular formula C22H19Cl5N2O3 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19465788
• Molecular Formula: C22H19Cl5N2O3
• Molecular Weight: 536.67 g/mol
• Exact Mass: 533.98
• IUPAC Name: N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)cc1
• InChI: InChI=1S/C22H19Cl5N2O3/c1-3-29(4-2)13-7-5-12(6-8-13)28-22(30)15-10-9-14(32-15)11-31-21-19(26)17(24)16(23)18(25)20(21)27/h5-10H,3-4,11H2,1-2H3,(H,28,30)
• InChIKey: HLCIKSDOTVIIJP-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide (CID 19465788) is N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)cc1.

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

The InChIKey is HLCIKSDOTVIIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl5N2O3/c1-3-29(4-2)13-7-5-12(6-8-13)28-22(30)15-10-9-14(32-15)11-31-21-19(26)17(24)16(23)18(25)20(21)27/h5-10H,3-4,11H2,1-2H3,(H,28,30).

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

N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19465788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).