[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C22H15N3O4 — CID 19219161

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H15N3O4/c23-13-16(14-24)12-15-7-9-17(10-8-15)29-20(26)6-3-11-25-21(27)18-4-1-2-5-19(18)22(25)28/h1-2,4-5,7-10,12H,3,6,11H2
InChIKeyNWFPTJKQHGLRHJ-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.10
Rot. Bonds6

About [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 19219161) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID19219161
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H15N3O4/c23-13-16(14-24)12-15-7-9-17(10-8-15)29-20(26)6-3-11-25-21(27)18-4-1-2-5-19(18)22(25)28/h1-2,4-5,7-10,12H,3,6,11H2
InChIKeyNWFPTJKQHGLRHJ-UHFFFAOYSA-N
XLogP3.10
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39113749
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39115483
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39114223
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184644

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 19219161) is [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is N#CC(C#N)=Cc1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is NWFPTJKQHGLRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c23-13-16(14-24)12-15-7-9-17(10-8-15)29-20(26)6-3-11-25-21(27)18-4-1-2-5-19(18)22(25)28/h1-2,4-5,7-10,12H,3,6,11H2.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 385.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 19219161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).