N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide

C23H18Cl3N3O5 — CID 126064022

About N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide (PubChem CID 126064022) has the molecular formula C23H18Cl3N3O5 and a molecular weight of 522.77 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
• PubChem CID: 126064022
• Molecular Formula: C23H18Cl3N3O5
• Molecular Weight: 522.77 g/mol
• Exact Mass: 521.03
• IUPAC Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
• SMILES: COc1cc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H18Cl3N3O5/c1-33-21-9-15(8-20(26)23(21)34-13-16-4-5-17(24)11-19(16)25)12-27-28-22(30)10-14-2-6-18(7-3-14)29(31)32/h2-9,11-12H,10,13H2,1H3,(H,28,30)/b27-12-
• InChIKey: QEBYZJRBZJSQFN-PPDIBHTLSA-N
• XLogP: 5.84
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?

The IUPAC name of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide (CID 126064022) is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?

The canonical SMILES for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide is COc1cc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?

The InChIKey is QEBYZJRBZJSQFN-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H18Cl3N3O5/c1-33-21-9-15(8-20(26)23(21)34-13-16-4-5-17(24)11-19(16)25)12-27-28-22(30)10-14-2-6-18(7-3-14)29(31)32/h2-9,11-12H,10,13H2,1H3,(H,28,30)/b27-12-.

What are the key properties of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide?

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide has a molecular weight of 522.77 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 126064022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).