N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide

C27H25BrCl3N3O3 — CID 4661949

About N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide

N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide (PubChem CID 4661949) has the molecular formula C27H25BrCl3N3O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
• PubChem CID: 4661949
• Molecular Formula: C27H25BrCl3N3O3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 623.01
• IUPAC Name: N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1
• InChI: InChI=1S/C27H25BrCl3N3O3/c1-16(2)11-24(33-26(35)18-4-7-20(29)8-5-18)27(36)34-32-14-17-3-10-25(22(28)12-17)37-15-19-6-9-21(30)13-23(19)31/h3-10,12-14,16,24H,11,15H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: FFMYAULEAQBYRO-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?

The IUPAC name of N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide (CID 4661949) is N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?

The canonical SMILES for N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1.

What is the InChIKey of N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?

The InChIKey is FFMYAULEAQBYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl3N3O3/c1-16(2)11-24(33-26(35)18-4-7-20(29)8-5-18)27(36)34-32-14-17-3-10-25(22(28)12-17)37-15-19-6-9-21(30)13-23(19)31/h3-10,12-14,16,24H,11,15H2,1-2H3,(H,33,35)(H,34,36).

What are the key properties of N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide?

N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide has a molecular weight of 625.78 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 4661949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).