N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C25H24Cl2N2O4 — CID 126323378

About N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126323378) has the molecular formula C25H24Cl2N2O4 and a molecular weight of 487.38 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• PubChem CID: 126323378
• Molecular Formula: C25H24Cl2N2O4
• Molecular Weight: 487.38 g/mol
• Exact Mass: 486.11
• IUPAC Name: N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)cc1OC
• InChI: InChI=1S/C25H24Cl2N2O4/c1-3-11-32-23-10-8-19(14-24(23)31-2)25(30)29-28-15-17-7-9-22(21(27)13-17)33-16-18-5-4-6-20(26)12-18/h4-10,12-15H,3,11,16H2,1-2H3,(H,29,30)/b28-15+
• InChIKey: STUIBVJBUQWAEH-RWPZCVJISA-N
• XLogP: 6.13
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.38
LogP ≤ 5	6.13
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-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126323378) is N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

What is the SMILES notation for N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The canonical SMILES for N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)cc1OC.

What is the InChIKey of N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The InChIKey is STUIBVJBUQWAEH-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24Cl2N2O4/c1-3-11-32-23-10-8-19(14-24(23)31-2)25(30)29-28-15-17-7-9-22(21(27)13-17)33-16-18-5-4-6-20(26)12-18/h4-10,12-15H,3,11,16H2,1-2H3,(H,29,30)/b28-15+.

What are the key properties of N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 487.38 g/mol, XLogP of 6.13, 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-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126323378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).