N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide

C28H30BFN2O4 — CID 86282478

IUPACN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C28H30BFN2O4/c1-17-13-18(2)15-20(14-17)27(34)32(25(28(3,4)5)19-9-7-6-8-10-19)31-26(33)21-11-12-23-22(24(21)30)16-36-29(23)35/h6-15,25,35H,16H2,1-5H3,(H,31,33)
InChIKeyYGJMKEDDLQEIPG-UHFFFAOYSA-N
MW488.37 g/mol
LogP4.23
Rot. Bonds4

About N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide

N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide (PubChem CID 86282478) has the molecular formula C28H30BFN2O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
PubChem CID86282478
Molecular FormulaC28H30BFN2O4
Molecular Weight488.37 g/mol
Exact Mass488.23
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C28H30BFN2O4/c1-17-13-18(2)15-20(14-17)27(34)32(25(28(3,4)5)19-9-7-6-8-10-19)31-26(33)21-11-12-23-22(24(21)30)16-36-29(23)35/h6-15,25,35H,16H2,1-5H3,(H,31,33)
InChIKeyYGJMKEDDLQEIPG-UHFFFAOYSA-N
XLogP4.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide (CID 86282478) is N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The InChIKey is YGJMKEDDLQEIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BFN2O4/c1-17-13-18(2)15-20(14-17)27(34)32(25(28(3,4)5)19-9-7-6-8-10-19)31-26(33)21-11-12-23-22(24(21)30)16-36-29(23)35/h6-15,25,35H,16H2,1-5H3,(H,31,33).
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide has a molecular weight of 488.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethyl-1-phenylpropyl)-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide is sourced from PubChem (CID 86282478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).