N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide

C26H24BrCl2N3O5 — CID 5023320

About N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 5023320) has the molecular formula C26H24BrCl2N3O5 and a molecular weight of 609.30 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
• PubChem CID: 5023320
• Molecular Formula: C26H24BrCl2N3O5
• Molecular Weight: 609.30 g/mol
• Exact Mass: 607.03
• IUPAC Name: N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide
• SMILES: COc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1
• InChI: InChI=1S/C26H24BrCl2N3O5/c1-35-20-7-5-19(6-8-20)31-24(33)9-10-25(34)32-30-14-16-11-21(27)26(23(12-16)36-2)37-15-17-3-4-18(28)13-22(17)29/h3-8,11-14H,9-10,15H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: BSULLXTXRVLDDL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.30
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide?

The IUPAC name of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 5023320) is N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide.

What is the SMILES notation for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide?

The canonical SMILES for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide is COc1ccc(NC(=O)CCC(=O)NN=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)cc1.

What is the InChIKey of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide?

The InChIKey is BSULLXTXRVLDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrCl2N3O5/c1-35-20-7-5-19(6-8-20)31-24(33)9-10-25(34)32-30-14-16-11-21(27)26(23(12-16)36-2)37-15-17-3-4-18(28)13-22(17)29/h3-8,11-14H,9-10,15H2,1-2H3,(H,31,33)(H,32,34).

What are the key properties of N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide?

N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 609.30 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 5023320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).