N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C23H19F2N3O5 — CID 55464322

IUPACN'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccccc1Nc1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19F2N3O5/c24-23(25)33-16-8-6-15(7-9-16)26-18-4-2-1-3-17(18)22(30)28-27-21(29)14-5-10-19-20(13-14)32-12-11-31-19/h1-10,13,23,26H,11-12H2,(H,27,29)(H,28,30)
InChIKeyMKGDHNKFSVBWQR-UHFFFAOYSA-N
MW455.42 g/mol
LogP3.88
Rot. Bonds6

About N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55464322) has the molecular formula C23H19F2N3O5 and a molecular weight of 455.42 g/mol. Its IUPAC name is N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55464322
Molecular FormulaC23H19F2N3O5
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC NameN'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccccc1Nc1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19F2N3O5/c24-23(25)33-16-8-6-15(7-9-16)26-18-4-2-1-3-17(18)22(30)28-27-21(29)14-5-10-19-20(13-14)32-12-11-31-19/h1-10,13,23,26H,11-12H2,(H,27,29)(H,28,30)
InChIKeyMKGDHNKFSVBWQR-UHFFFAOYSA-N
XLogP3.88
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(difluoromethoxy)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 43002109
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2162099
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51113818
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 26798718
1-[4-[2-[4-(difluoromethoxy)anilino]benzoyl]piperazin-1-yl]ethanone
CID 51210779
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-phenoxypyridine-3-carbohydrazide
CID 51279505
N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9343683

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55464322) is N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(NNC(=O)c1ccccc1Nc1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is MKGDHNKFSVBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5/c24-23(25)33-16-8-6-15(7-9-16)26-18-4-2-1-3-17(18)22(30)28-27-21(29)14-5-10-19-20(13-14)32-12-11-31-19/h1-10,13,23,26H,11-12H2,(H,27,29)(H,28,30).
What are the key properties of N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 455.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55464322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).