3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate

C20H20N2O4 — CID 78772685

IUPAC3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OCCCc1cccnc1
InChIInChI=1S/C20H20N2O4/c23-18(26-13-5-7-15-6-3-11-21-14-15)10-4-12-22-19(24)16-8-1-2-9-17(16)20(22)25/h1-3,6,8-9,11,14H,4-5,7,10,12-13H2
InChIKeyPMIOSFZOHJSDAN-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.63
Rot. Bonds8

About 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate

3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 78772685) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID78772685
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OCCCc1cccnc1
InChIInChI=1S/C20H20N2O4/c23-18(26-13-5-7-15-6-3-11-21-14-15)10-4-12-22-19(24)16-8-1-2-9-17(16)20(22)25/h1-3,6,8-9,11,14H,4-5,7,10,12-13H2
InChIKeyPMIOSFZOHJSDAN-UHFFFAOYSA-N
XLogP2.63
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.63
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-(1,3-dioxoisoindol-2-yl)acetate
CID 78772613
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
4-(1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 889544
3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 78772330
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
CID 78848148
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8840162

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 78772685) is 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate is O=C(CCCN1C(=O)c2ccccc2C1=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is PMIOSFZOHJSDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-18(26-13-5-7-15-6-3-11-21-14-15)10-4-12-22-19(24)16-8-1-2-9-17(16)20(22)25/h1-3,6,8-9,11,14H,4-5,7,10,12-13H2.
What are the key properties of 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 352.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 78772685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).