3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate

C18H16N2O4 — CID 78772613

IUPAC3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCCCc1cccnc1
InChIInChI=1S/C18H16N2O4/c21-16(24-10-4-6-13-5-3-9-19-11-13)12-20-17(22)14-7-1-2-8-15(14)18(20)23/h1-3,5,7-9,11H,4,6,10,12H2
InChIKeyHEUSVCSEKZLGLF-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.85
Rot. Bonds6

About 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate

3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 78772613) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID78772613
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCCCc1cccnc1
InChIInChI=1S/C18H16N2O4/c21-16(24-10-4-6-13-5-3-9-19-11-13)12-20-17(22)14-7-1-2-8-15(14)18(20)23/h1-3,5,7-9,11H,4,6,10,12H2
InChIKeyHEUSVCSEKZLGLF-UHFFFAOYSA-N
XLogP1.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 78772330
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 78772685
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
3-pyridin-3-ylpropyl 2-cyclohexylacetate
CID 78842305
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
CID 78848148
2-[(pyridin-3-ylmethylamino)methyl]isoindole-1,3-dione
CID 134117824
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 78772613) is 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is HEUSVCSEKZLGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16(24-10-4-6-13-5-3-9-19-11-13)12-20-17(22)14-7-1-2-8-15(14)18(20)23/h1-3,5,7-9,11H,4,6,10,12H2.
What are the key properties of 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate?
3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 324.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 78772613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).