N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C22H22F4N2O4 — CID 118643749

IUPACN'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCc1c(C(=O)N(NC(C)(C)C)C(=O)c2cc(F)c(F)c(F)c2F)ccc2c1OCCO2
InChIInChI=1S/C22H22F4N2O4/c1-5-11-12(6-7-15-19(11)32-9-8-31-15)20(29)28(27-22(2,3)4)21(30)13-10-14(23)17(25)18(26)16(13)24/h6-7,10,27H,5,8-9H2,1-4H3
InChIKeyUEMYSRLJYHSLQF-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.16
Rot. Bonds4

About N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 118643749) has the molecular formula C22H22F4N2O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID118643749
Molecular FormulaC22H22F4N2O4
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC NameN'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCc1c(C(=O)N(NC(C)(C)C)C(=O)c2cc(F)c(F)c(F)c2F)ccc2c1OCCO2
InChIInChI=1S/C22H22F4N2O4/c1-5-11-12(6-7-15-19(11)32-9-8-31-15)20(29)28(27-22(2,3)4)21(30)13-10-14(23)17(25)18(26)16(13)24/h6-7,10,27H,5,8-9H2,1-4H3
InChIKeyUEMYSRLJYHSLQF-UHFFFAOYSA-N
XLogP4.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-8-ethyl-N-(4-fluorobenzoyl)-4H-1,3-benzodioxine-7-carbohydrazide
CID 67773877
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanone
CID 117322855
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
CID 112794847
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151
tert-butyl N-[(5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]carbamate;5-ethyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide;2,2,2-trifluoroacetaldehyde
CID 158346359
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
N-ethyl-2,3,4,5-tetrafluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79380809
5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 139405223
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110787485
2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid
CID 62818415
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanone
CID 117359147
N-(3-bromobenzoyl)-N'-tert-butyl-2-ethyl-3-methoxybenzohydrazide
CID 122552961

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 118643749) is N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is CCc1c(C(=O)N(NC(C)(C)C)C(=O)c2cc(F)c(F)c(F)c2F)ccc2c1OCCO2.
What is the InChIKey of N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is UEMYSRLJYHSLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4/c1-5-11-12(6-7-15-19(11)32-9-8-31-15)20(29)28(27-22(2,3)4)21(30)13-10-14(23)17(25)18(26)16(13)24/h6-7,10,27H,5,8-9H2,1-4H3.
What are the key properties of N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 454.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 118643749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).