2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C30H25Cl2N3O6 — CID 19657564

About 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 19657564) has the molecular formula C30H25Cl2N3O6 and a molecular weight of 594.45 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 19657564
• Molecular Formula: C30H25Cl2N3O6
• Molecular Weight: 594.45 g/mol
• Exact Mass: 593.11
• IUPAC Name: 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H25Cl2N3O6/c1-2-39-29-15-21(9-14-28(29)40-18-20-7-12-24(13-8-20)35(37)38)17-33-34-30(36)25-5-3-4-6-27(25)41-19-22-10-11-23(31)16-26(22)32/h3-17H,2,18-19H2,1H3,(H,34,36)/b33-17+
• InChIKey: CHVQBTNOTMRCAH-ATZGPIRCSA-N
• XLogP: 7.22
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 19657564) is 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CHVQBTNOTMRCAH-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H25Cl2N3O6/c1-2-39-29-15-21(9-14-28(29)40-18-20-7-12-24(13-8-20)35(37)38)17-33-34-30(36)25-5-3-4-6-27(25)41-19-22-10-11-23(31)16-26(22)32/h3-17H,2,18-19H2,1H3,(H,34,36)/b33-17+.

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

2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 594.45 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 19657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).