4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile

C23H17NO4 — CID 7670398

IUPAC4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(=O)c3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/C23H17NO4/c24-14-16-1-3-17(4-2-16)18-5-8-20(9-6-18)28-15-21(25)19-7-10-22-23(13-19)27-12-11-26-22/h1-10,13H,11-12,15H2
InChIKeyTWLGLDATOCDWJF-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.26
Rot. Bonds5

About 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile (PubChem CID 7670398) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
PubChem CID7670398
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(=O)c3ccc4c(c3)OCCO4)cc2)cc1
InChIInChI=1S/C23H17NO4/c24-14-16-1-3-17(4-2-16)18-5-8-20(9-6-18)28-15-21(25)19-7-10-22-23(13-19)27-12-11-26-22/h1-10,13H,11-12,15H2
InChIKeyTWLGLDATOCDWJF-UHFFFAOYSA-N
XLogP4.26
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
CID 7473176
2-(4-cyanophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 9316629
2-[4-(4-cyanophenyl)phenoxy]-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]acetohydrazide
CID 24636238
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 26678170
1-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8528159
N'-[2-(4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2094448
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331375
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enehydrazide
CID 9471674

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile (CID 7670398) is 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCC(=O)c3ccc4c(c3)OCCO4)cc2)cc1.
What is the InChIKey of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile?
The InChIKey is TWLGLDATOCDWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c24-14-16-1-3-17(4-2-16)18-5-8-20(9-6-18)28-15-21(25)19-7-10-22-23(13-19)27-12-11-26-22/h1-10,13H,11-12,15H2.
What are the key properties of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile?
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile has a molecular weight of 371.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile is sourced from PubChem (CID 7670398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).