N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C24H29BrFN3O4 — CID 5160557

About N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 5160557) has the molecular formula C24H29BrFN3O4 and a molecular weight of 522.42 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
• PubChem CID: 5160557
• Molecular Formula: C24H29BrFN3O4
• Molecular Weight: 522.42 g/mol
• Exact Mass: 521.13
• IUPAC Name: N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc(Br)c1OC(C)C
• InChI: InChI=1S/C24H29BrFN3O4/c1-6-32-20-12-16(11-18(25)22(20)33-15(4)5)13-27-29-24(31)21(14(2)3)28-23(30)17-9-7-8-10-19(17)26/h7-15,21H,6H2,1-5H3,(H,28,30)(H,29,31)
• InChIKey: HKMVXVZHOQEAOC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	4.68
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-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 5160557) is N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?

The canonical SMILES for N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc(Br)c1OC(C)C.

What is the InChIKey of N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?

The InChIKey is HKMVXVZHOQEAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrFN3O4/c1-6-32-20-12-16(11-18(25)22(20)33-15(4)5)13-27-29-24(31)21(14(2)3)28-23(30)17-9-7-8-10-19(17)26/h7-15,21H,6H2,1-5H3,(H,28,30)(H,29,31).

What are the key properties of N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?

N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 522.42 g/mol, XLogP of 4.68, 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-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 5160557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).