N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide

C24H18Cl2F3N3O4 — CID 3523972

About N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide (PubChem CID 3523972) has the molecular formula C24H18Cl2F3N3O4 and a molecular weight of 540.33 g/mol. Its IUPAC name is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

• Compound Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
• PubChem CID: 3523972
• Molecular Formula: C24H18Cl2F3N3O4
• Molecular Weight: 540.33 g/mol
• Exact Mass: 539.06
• IUPAC Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
• SMILES: COc1cc(C=NNC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H18Cl2F3N3O4/c1-35-21-10-14(2-9-20(21)36-13-15-3-6-17(25)11-19(15)26)12-30-32-23(34)22(33)31-18-7-4-16(5-8-18)24(27,28)29/h2-12H,13H2,1H3,(H,31,33)(H,32,34)
• InChIKey: PHYSAHPTNJKWFF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.33
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?

The IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide (CID 3523972) is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide.

What is the SMILES notation for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?

The canonical SMILES for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide is COc1cc(C=NNC(=O)C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?

The InChIKey is PHYSAHPTNJKWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O4/c1-35-21-10-14(2-9-20(21)36-13-15-3-6-17(25)11-19(15)26)12-30-32-23(34)22(33)31-18-7-4-16(5-8-18)24(27,28)29/h2-12H,13H2,1H3,(H,31,33)(H,32,34).

What are the key properties of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide has a molecular weight of 540.33 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 3523972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).