N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide

C22H25FN2O4 — CID 67773877

IUPACN'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide
SMILESCCc1c(C(=O)N(NC(C)(C)C)C(=O)c2ccc(F)cc2)ccc2c1OCOC2
InChIInChI=1S/C22H25FN2O4/c1-5-17-18(11-8-15-12-28-13-29-19(15)17)21(27)25(24-22(2,3)4)20(26)14-6-9-16(23)10-7-14/h6-11,24H,5,12-13H2,1-4H3
InChIKeyPQQFKGVIYZIHPH-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.84
Rot. Bonds4

About N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide

N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide (PubChem CID 67773877) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide
PubChem CID67773877
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC NameN'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide
SMILESCCc1c(C(=O)N(NC(C)(C)C)C(=O)c2ccc(F)cc2)ccc2c1OCOC2
InChIInChI=1S/C22H25FN2O4/c1-5-17-18(11-8-15-12-28-13-29-19(15)17)21(27)25(24-22(2,3)4)20(26)14-6-9-16(23)10-7-14/h6-11,24H,5,12-13H2,1-4H3
InChIKeyPQQFKGVIYZIHPH-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide?
The IUPAC name of N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide (CID 67773877) is N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide?
The canonical SMILES for N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide is CCc1c(C(=O)N(NC(C)(C)C)C(=O)c2ccc(F)cc2)ccc2c1OCOC2.
What is the InChIKey of N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide?
The InChIKey is PQQFKGVIYZIHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-5-17-18(11-8-15-12-28-13-29-19(15)17)21(27)25(24-22(2,3)4)20(26)14-6-9-16(23)10-7-14/h6-11,24H,5,12-13H2,1-4H3.
What are the key properties of N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide?
N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide has a molecular weight of 400.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide is sourced from PubChem (CID 67773877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).