2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide

C25H21N3O5S — CID 24636238

IUPAC2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide
SMILESN#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CSc3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/C25H21N3O5S/c26-14-17-1-3-18(4-2-17)19-5-7-20(8-6-19)33-15-24(29)27-28-25(30)16-34-21-9-10-22-23(13-21)32-12-11-31-22/h1-10,13H,11-12,15-16H2,(H,27,29)(H,28,30)
InChIKeyVKORADKMXFZOIL-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.31
Rot. Bonds7

About 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide

2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide (PubChem CID 24636238) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide
PubChem CID24636238
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide
SMILESN#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CSc3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/C25H21N3O5S/c26-14-17-1-3-18(4-2-17)19-5-7-20(8-6-19)33-15-24(29)27-28-25(30)16-34-21-9-10-22-23(13-21)32-12-11-31-22/h1-10,13H,11-12,15-16H2,(H,27,29)(H,28,30)
InChIKeyVKORADKMXFZOIL-UHFFFAOYSA-N
XLogP3.31
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 7670398
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
CID 9471674
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 26678170
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-2-(2-fluorophenoxy)acetohydrazide
CID 7809043
2-(4-cyanophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 9316629
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
N'-[2-(4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2094448
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 4805905
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 7907286
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477506
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872009

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide?
The IUPAC name of 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide (CID 24636238) is 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide?
The canonical SMILES for 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide is N#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CSc3ccc4c(c3)OCCO4)cc2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide?
The InChIKey is VKORADKMXFZOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c26-14-17-1-3-18(4-2-17)19-5-7-20(8-6-19)33-15-24(29)27-28-25(30)16-34-21-9-10-22-23(13-21)32-12-11-31-22/h1-10,13H,11-12,15-16H2,(H,27,29)(H,28,30).
What are the key properties of 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide?
2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide has a molecular weight of 475.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide is sourced from PubChem (CID 24636238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).