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

C27H27BrFN3O3 — CID 3651840

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

N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 3651840) has the molecular formula C27H27BrFN3O3 and a molecular weight of 540.43 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
• PubChem CID: 3651840
• Molecular Formula: C27H27BrFN3O3
• Molecular Weight: 540.43 g/mol
• Exact Mass: 539.12
• IUPAC Name: N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
• SMILES: Cc1ccc(COc2ccc(C=NNC(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)cc2Br)cc1
• InChI: InChI=1S/C27H27BrFN3O3/c1-17(2)25(31-26(33)21-9-11-22(29)12-10-21)27(34)32-30-15-20-8-13-24(23(28)14-20)35-16-19-6-4-18(3)5-7-19/h4-15,17,25H,16H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: VHZQUBNDBDGABO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	5.38
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-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 3651840) is N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is Cc1ccc(COc2ccc(C=NNC(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)cc2Br)cc1.

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

The InChIKey is VHZQUBNDBDGABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFN3O3/c1-17(2)25(31-26(33)21-9-11-22(29)12-10-21)27(34)32-30-15-20-8-13-24(23(28)14-20)35-16-19-6-4-18(3)5-7-19/h4-15,17,25H,16H2,1-3H3,(H,31,33)(H,32,34).

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

N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 540.43 g/mol, XLogP of 5.38, 9 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-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 3651840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).