(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C20H14N2O4 — CID 7359816

IUPAC(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2C1=O
InChIInChI=1S/C20H14N2O4/c1-2-8-22-18(23)16-7-6-15(10-17(16)19(22)24)20(25)26-12-14-5-3-4-13(9-14)11-21/h2-7,9-10H,1,8,12H2
InChIKeyAIHQUKWWSKXQGR-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.70
Rot. Bonds5

About (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7359816) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7359816
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2C1=O
InChIInChI=1S/C20H14N2O4/c1-2-8-22-18(23)16-7-6-15(10-17(16)19(22)24)20(25)26-12-14-5-3-4-13(9-14)11-21/h2-7,9-10H,1,8,12H2
InChIKeyAIHQUKWWSKXQGR-UHFFFAOYSA-N
XLogP2.70
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate 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

(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359765
(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8765887
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7359816) is (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCc3cccc(C#N)c3)cc2C1=O.
What is the InChIKey of (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is AIHQUKWWSKXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c1-2-8-22-18(23)16-7-6-15(10-17(16)19(22)24)20(25)26-12-14-5-3-4-13(9-14)11-21/h2-7,9-10H,1,8,12H2.
What are the key properties of (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7359816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).