N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

C27H24F3IN4O5 — CID 126175276

About N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126175276) has the molecular formula C27H24F3IN4O5 and a molecular weight of 668.41 g/mol. Its IUPAC name is N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126175276
• Molecular Formula: C27H24F3IN4O5
• Molecular Weight: 668.41 g/mol
• Exact Mass: 668.07
• IUPAC Name: N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• SMILES: CCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1
• InChI: InChI=1S/C27H24F3IN4O5/c1-3-17-7-4-5-10-21(17)34-25(37)26(38)35-32-14-16-11-20(31)24(22(12-16)39-2)40-15-23(36)33-19-9-6-8-18(13-19)27(28,29)30/h4-14H,3,15H2,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-14-
• InChIKey: OPMIHCFFIGWOCT-LPEPFOFCSA-N
• XLogP: 4.99
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.41
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 126175276) is N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is CCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1.

What is the InChIKey of N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is OPMIHCFFIGWOCT-LPEPFOFCSA-N. The full InChI is InChI=1S/C27H24F3IN4O5/c1-3-17-7-4-5-10-21(17)34-25(37)26(38)35-32-14-16-11-20(31)24(22(12-16)39-2)40-15-23(36)33-19-9-6-8-18(13-19)27(28,29)30/h4-14H,3,15H2,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-14-.

What are the key properties of N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 668.41 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126175276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).