4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile

C23H16N2O3 — CID 7670851

IUPAC4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H16N2O3/c24-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)28-14-13-25-22(26)20-3-1-2-4-21(20)23(25)27/h1-12H,13-14H2
InChIKeyAESZSSMCDHNTGI-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.90
Rot. Bonds5

About 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile

4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile (PubChem CID 7670851) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
PubChem CID7670851
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H16N2O3/c24-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)28-14-13-25-22(26)20-3-1-2-4-21(20)23(25)27/h1-12H,13-14H2
InChIKeyAESZSSMCDHNTGI-UHFFFAOYSA-N
XLogP3.90
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
CID 100919085
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
N'-[2-(4-cyanophenoxy)acetyl]-4-(1,3-dioxoisoindol-2-yl)butanehydrazide
CID 2372181
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile (CID 7670851) is 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile?
The InChIKey is AESZSSMCDHNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c24-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)28-14-13-25-22(26)20-3-1-2-4-21(20)23(25)27/h1-12H,13-14H2.
What are the key properties of 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile?
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile has a molecular weight of 368.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile is sourced from PubChem (CID 7670851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).