4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

C27H26Cl3N3O3 — CID 3599501

About 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 3599501) has the molecular formula C27H26Cl3N3O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 3599501
• Molecular Formula: C27H26Cl3N3O3
• Molecular Weight: 546.88 g/mol
• Exact Mass: 545.10
• IUPAC Name: 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C27H26Cl3N3O3/c1-17(2)13-25(32-26(34)19-5-8-21(28)9-6-19)27(35)33-31-15-18-3-11-23(12-4-18)36-16-20-7-10-22(29)14-24(20)30/h3-12,14-15,17,25H,13,16H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: SFNTUHHJYQLHHE-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.88
LogP ≤ 5	6.52
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 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 3599501) is 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

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

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

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

The InChIKey is SFNTUHHJYQLHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N3O3/c1-17(2)13-25(32-26(34)19-5-8-21(28)9-6-19)27(35)33-31-15-18-3-11-23(12-4-18)36-16-20-7-10-22(29)14-24(20)30/h3-12,14-15,17,25H,13,16H2,1-2H3,(H,32,34)(H,33,35).

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

4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 546.88 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 3599501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).