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

C23H19Cl2N3O5 — CID 124553151

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

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 124553151) has the molecular formula C23H19Cl2N3O5 and a molecular weight of 488.33 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• PubChem CID: 124553151
• Molecular Formula: C23H19Cl2N3O5
• Molecular Weight: 488.33 g/mol
• Exact Mass: 487.07
• IUPAC Name: N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl2N3O5/c1-32-22-10-15(6-9-21(22)33-14-17-7-8-18(24)12-19(17)25)13-26-27-23(29)11-16-4-2-3-5-20(16)28(30)31/h2-10,12-13H,11,14H2,1H3,(H,27,29)/b26-13+
• InChIKey: OBKSWBZPCWUWHX-LGJNPRDNSA-N
• XLogP: 5.18
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.33
LogP ≤ 5	5.18
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-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 124553151) is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

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

The canonical SMILES for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is OBKSWBZPCWUWHX-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5/c1-32-22-10-15(6-9-21(22)33-14-17-7-8-18(24)12-19(17)25)13-26-27-23(29)11-16-4-2-3-5-20(16)28(30)31/h2-10,12-13H,11,14H2,1H3,(H,27,29)/b26-13+.

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

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 488.33 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 124553151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).