N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide

C22H25FN2O4 — CID 69298480

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COCO3)C(C)(C)C)c1
InChIInChI=1S/C22H25FN2O4/c1-13-8-14(2)10-15(9-13)21(27)25(22(3,4)5)24-20(26)16-6-7-18-17(19(16)23)11-28-12-29-18/h6-10H,11-12H2,1-5H3,(H,24,26)
InChIKeyHFUCFXGUQUVVMB-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.89
Rot. Bonds2

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide (PubChem CID 69298480) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
PubChem CID69298480
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COCO3)C(C)(C)C)c1
InChIInChI=1S/C22H25FN2O4/c1-13-8-14(2)10-15(9-13)21(27)25(22(3,4)5)24-20(26)16-6-7-18-17(19(16)23)11-28-12-29-18/h6-10H,11-12H2,1-5H3,(H,24,26)
InChIKeyHFUCFXGUQUVVMB-UHFFFAOYSA-N
XLogP3.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide (CID 69298480) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COCO3)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide?
The InChIKey is HFUCFXGUQUVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-13-8-14(2)10-15(9-13)21(27)25(22(3,4)5)24-20(26)16-6-7-18-17(19(16)23)11-28-12-29-18/h6-10H,11-12H2,1-5H3,(H,24,26).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide has a molecular weight of 400.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 69298480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).