N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C28H29BrClN3O4 — CID 3977241

About N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 3977241) has the molecular formula C28H29BrClN3O4 and a molecular weight of 586.91 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• PubChem CID: 3977241
• Molecular Formula: C28H29BrClN3O4
• Molecular Weight: 586.91 g/mol
• Exact Mass: 585.10
• IUPAC Name: N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• SMILES: COc1cc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H29BrClN3O4/c1-17(2)25(32-27(34)21-7-5-6-8-23(21)30)28(35)33-31-15-20-13-22(29)26(24(14-20)36-4)37-16-19-11-9-18(3)10-12-19/h5-15,17,25H,16H2,1-4H3,(H,32,34)(H,33,35)
• InChIKey: WSVCHTKTTIWPPS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.91
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The IUPAC name of N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 3977241) is N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The canonical SMILES for N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is COc1cc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The InChIKey is WSVCHTKTTIWPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O4/c1-17(2)25(32-27(34)21-7-5-6-8-23(21)30)28(35)33-31-15-20-13-22(29)26(24(14-20)36-4)37-16-19-11-9-18(3)10-12-19/h5-15,17,25H,16H2,1-4H3,(H,32,34)(H,33,35).

What are the key properties of N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 586.91 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 3977241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).