2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C25H19Cl3F3N3O3 — CID 140578799

About 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 140578799) has the molecular formula C25H19Cl3F3N3O3 and a molecular weight of 572.80 g/mol. Its IUPAC name is 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• PubChem CID: 140578799
• Molecular Formula: C25H19Cl3F3N3O3
• Molecular Weight: 572.80 g/mol
• Exact Mass: 571.04
• IUPAC Name: 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• SMILES: CCON=CCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc2c1C(N)=O
• InChI: InChI=1S/C25H19Cl3F3N3O3/c1-2-36-33-8-7-13-9-17(15-5-3-4-6-16(15)21(13)23(32)35)20-12-24(37-34-20,25(29,30)31)14-10-18(26)22(28)19(27)11-14/h3-6,8-11H,2,7,12H2,1H3,(H2,32,35)
• InChIKey: BDNDFMMYIXUGLJ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The IUPAC name of 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 140578799) is 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

What is the SMILES notation for 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The canonical SMILES for 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is CCON=CCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc2c1C(N)=O.

What is the InChIKey of 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The InChIKey is BDNDFMMYIXUGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3F3N3O3/c1-2-36-33-8-7-13-9-17(15-5-3-4-6-16(15)21(13)23(32)35)20-12-24(37-34-20,25(29,30)31)14-10-18(26)22(28)19(27)11-14/h3-6,8-11H,2,7,12H2,1H3,(H2,32,35).

What are the key properties of 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 572.80 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethoxyiminoethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 140578799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).