N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

C28H38BFN2O5 — CID 86282615

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (PubChem CID 86282615) has the molecular formula C28H38BFN2O5 and a molecular weight of 512.43 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

Molecular Properties

• Compound Name: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• PubChem CID: 86282615
• Molecular Formula: C28H38BFN2O5
• Molecular Weight: 512.43 g/mol
• Exact Mass: 512.29
• IUPAC Name: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• SMILES: COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C28H38BFN2O5/c1-17-13-18(2)15-20(14-17)25(34)32(26(3,4)5)31-24(33)21-12-11-19(16-35-10)22(23(21)30)29-36-27(6,7)28(8,9)37-29/h11-15H,16H2,1-10H3,(H,31,33)
• InChIKey: JYCHDVRWYJDFKF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.43
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (CID 86282615) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The InChIKey is JYCHDVRWYJDFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BFN2O5/c1-17-13-18(2)15-20(14-17)25(34)32(26(3,4)5)31-24(33)21-12-11-19(16-35-10)22(23(21)30)29-36-27(6,7)28(8,9)37-29/h11-15H,16H2,1-10H3,(H,31,33).

What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide has a molecular weight of 512.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is sourced from PubChem (CID 86282615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).