(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

C18H12N2O4 — CID 3421526

IUPAC(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)Oc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N2O4/c1-11(18(23)24-13-8-6-12(10-19)7-9-13)20-16(21)14-4-2-3-5-15(14)17(20)22/h2-9,11H,1H3
InChIKeyXDZNEGPHEKEUGT-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.15
Rot. Bonds3

About (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3421526) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3421526
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC Name(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)Oc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N2O4/c1-11(18(23)24-13-8-6-12(10-19)7-9-13)20-16(21)14-4-2-3-5-15(14)17(20)22/h2-9,11H,1H3
InChIKeyXDZNEGPHEKEUGT-UHFFFAOYSA-N
XLogP2.15
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19170750
[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8923013
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
9H-fluoren-9-yl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926526
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748061
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597444
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597744
(4-cyanophenyl) 2-(5-formylimidazol-1-yl)propanoate
CID 87541997

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 3421526) is (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)Oc1ccc(C#N)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XDZNEGPHEKEUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c1-11(18(23)24-13-8-6-12(10-19)7-9-13)20-16(21)14-4-2-3-5-15(14)17(20)22/h2-9,11H,1H3.
What are the key properties of (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 320.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3421526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).