N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C25H23BrCl2N2O4 — CID 126329551

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

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126329551) has the molecular formula C25H23BrCl2N2O4 and a molecular weight of 566.28 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• PubChem CID: 126329551
• Molecular Formula: C25H23BrCl2N2O4
• Molecular Weight: 566.28 g/mol
• Exact Mass: 564.02
• IUPAC Name: N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1OC
• InChI: InChI=1S/C25H23BrCl2N2O4/c1-3-10-33-23-9-6-17(12-24(23)32-2)25(31)30-29-14-16-4-8-22(20(26)11-16)34-15-18-5-7-19(27)13-21(18)28/h4-9,11-14H,3,10,15H2,1-2H3,(H,30,31)/b29-14+
• InChIKey: NZRLFHLGOJWVFF-IPPBACCNSA-N
• XLogP: 6.90
• 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	566.28
LogP ≤ 5	6.90
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-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126329551) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1OC.

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

The InChIKey is NZRLFHLGOJWVFF-IPPBACCNSA-N. The full InChI is InChI=1S/C25H23BrCl2N2O4/c1-3-10-33-23-9-6-17(12-24(23)32-2)25(31)30-29-14-16-4-8-22(20(26)11-16)34-15-18-5-7-19(27)13-21(18)28/h4-9,11-14H,3,10,15H2,1-2H3,(H,30,31)/b29-14+.

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

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 566.28 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).