N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C25H23Cl3N2O4 — CID 126315371

About N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126315371) has the molecular formula C25H23Cl3N2O4 and a molecular weight of 521.83 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
• PubChem CID: 126315371
• Molecular Formula: C25H23Cl3N2O4
• Molecular Weight: 521.83 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1OCC
• InChI: InChI=1S/C25H23Cl3N2O4/c1-3-32-23-10-7-17(12-24(23)33-4-2)25(31)30-29-14-16-5-9-22(21(28)11-16)34-15-18-6-8-19(26)13-20(18)27/h5-14H,3-4,15H2,1-2H3,(H,30,31)/b29-14+
• InChIKey: CZYZTOAHZUGKHP-IPPBACCNSA-N
• XLogP: 6.79
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.83
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126315371) is N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1OCC.

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

The InChIKey is CZYZTOAHZUGKHP-IPPBACCNSA-N. The full InChI is InChI=1S/C25H23Cl3N2O4/c1-3-32-23-10-7-17(12-24(23)33-4-2)25(31)30-29-14-16-5-9-22(21(28)11-16)34-15-18-6-8-19(26)13-20(18)27/h5-14H,3-4,15H2,1-2H3,(H,30,31)/b29-14+.

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

N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 521.83 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126315371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).