4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile

C19H14N2O3 — CID 100919085

IUPAC4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCN3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C19H14N2O3/c20-13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)24-12-11-21-18(22)9-10-19(21)23/h1-10H,11-12H2
InChIKeyFMIPLJSLWBGHCM-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.53
Rot. Bonds5

About 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile

4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile (PubChem CID 100919085) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
PubChem CID100919085
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCN3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C19H14N2O3/c20-13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)24-12-11-21-18(22)9-10-19(21)23/h1-10H,11-12H2
InChIKeyFMIPLJSLWBGHCM-UHFFFAOYSA-N
XLogP2.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.53
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-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
1-[2-(4-fluorophenoxy)ethyl]pyrrole-2,5-dione
CID 82116529
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
1-[2-(4-acetylphenoxy)ethyl]pyrrole-2,5-dione
CID 139985290
4-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]benzonitrile
CID 32828588
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
4-[4-(bromomethoxy)phenyl]benzonitrile
CID 174243414
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-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
4-[2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 40812409

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile (CID 100919085) is 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCN3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile?
The InChIKey is FMIPLJSLWBGHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c20-13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)24-12-11-21-18(22)9-10-19(21)23/h1-10H,11-12H2.
What are the key properties of 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile?
4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile has a molecular weight of 318.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,5-dioxopyrrol-1-yl)ethoxy]phenyl]benzonitrile is sourced from PubChem (CID 100919085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).