N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide

C22H15F3N2O5 — CID 27019353

IUPACN'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCO2)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)15-4-2-6-17(11-15)32-16-5-1-3-13(9-16)20(28)26-27-21(29)14-7-8-18-19(10-14)31-12-30-18/h1-11H,12H2,(H,26,28)(H,27,29)
InChIKeyZOUCIEXENHSDMO-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.30
Rot. Bonds4

About N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 27019353) has the molecular formula C22H15F3N2O5 and a molecular weight of 444.37 g/mol. Its IUPAC name is N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID27019353
Molecular FormulaC22H15F3N2O5
Molecular Weight444.37 g/mol
Exact Mass444.09
IUPAC NameN'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(NNC(=O)c1ccc2c(c1)OCO2)c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H15F3N2O5/c23-22(24,25)15-4-2-6-17(11-15)32-16-5-1-3-13(9-16)20(28)26-27-21(29)14-7-8-18-19(10-14)31-12-30-18/h1-11H,12H2,(H,26,28)(H,27,29)
InChIKeyZOUCIEXENHSDMO-UHFFFAOYSA-N
XLogP4.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
N'-[3-[(4-fluorophenyl)methoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 34257431
N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyridine-2-carbohydrazide
CID 27662248
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9116458
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
N'-[4-(difluoromethoxy)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 43002109
N'-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401355
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethyl)phenoxy]methyl]benzamide
CID 172898191
N'-(3-hydroxybenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 17393057
N-[1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-(3-chlorophenoxy)benzamide
CID 85089554
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide (CID 27019353) is N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide is O=C(NNC(=O)c1ccc2c(c1)OCO2)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is ZOUCIEXENHSDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5/c23-22(24,25)15-4-2-6-17(11-15)32-16-5-1-3-13(9-16)20(28)26-27-21(29)14-7-8-18-19(10-14)31-12-30-18/h1-11H,12H2,(H,26,28)(H,27,29).
What are the key properties of N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 444.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 27019353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).