N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide

C26H34BN3O7 — CID 140707543

About N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide

N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide (PubChem CID 140707543) has the molecular formula C26H34BN3O7 and a molecular weight of 511.38 g/mol. Its IUPAC name is N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
• PubChem CID: 140707543
• Molecular Formula: C26H34BN3O7
• Molecular Weight: 511.38 g/mol
• Exact Mass: 511.25
• IUPAC Name: N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
• SMILES: COc1cccc(C(=O)NN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c([N+](=O)[O-])c2)C(C)(C)C)c1C
• InChI: InChI=1S/C26H34BN3O7/c1-16-18(11-10-12-21(16)35-9)22(31)28-29(24(2,3)4)23(32)17-13-14-19(20(15-17)30(33)34)27-36-25(5,6)26(7,8)37-27/h10-15H,1-9H3,(H,28,31)
• InChIKey: HIRFGGJRIQZXBJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

The IUPAC name of N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide (CID 140707543) is N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide.

What is the SMILES notation for N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

The canonical SMILES for N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide is COc1cccc(C(=O)NN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c([N+](=O)[O-])c2)C(C)(C)C)c1C.

What is the InChIKey of N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

The InChIKey is HIRFGGJRIQZXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BN3O7/c1-16-18(11-10-12-21(16)35-9)22(31)28-29(24(2,3)4)23(32)17-13-14-19(20(15-17)30(33)34)27-36-25(5,6)26(7,8)37-27/h10-15H,1-9H3,(H,28,31).

What are the key properties of N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide?

N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide has a molecular weight of 511.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide is sourced from PubChem (CID 140707543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).