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

C22H17Cl3N2O3 — CID 94851424

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

3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 94851424) has the molecular formula C22H17Cl3N2O3 and a molecular weight of 463.75 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 94851424
• Molecular Formula: C22H17Cl3N2O3
• Molecular Weight: 463.75 g/mol
• Exact Mass: 462.03
• IUPAC Name: 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H17Cl3N2O3/c1-29-21-9-14(12-26-27-22(28)15-3-2-4-17(23)10-15)5-8-20(21)30-13-16-6-7-18(24)11-19(16)25/h2-12H,13H2,1H3,(H,27,28)/b26-12-
• InChIKey: IEZQCWGRTJSFOD-ZRGSRPPYSA-N
• XLogP: 6.00
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 94851424) is 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

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

The canonical SMILES for 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is IEZQCWGRTJSFOD-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O3/c1-29-21-9-14(12-26-27-22(28)15-3-2-4-17(23)10-15)5-8-20(21)30-13-16-6-7-18(24)11-19(16)25/h2-12H,13H2,1H3,(H,27,28)/b26-12-.

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

3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 463.75 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 94851424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).