3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C18H14Cl2N2O4 — CID 78772330

IUPAC3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCCCc1cccnc1
InChIInChI=1S/C18H14Cl2N2O4/c19-14-7-12-13(8-15(14)20)18(25)22(17(12)24)10-16(23)26-6-2-4-11-3-1-5-21-9-11/h1,3,5,7-9H,2,4,6,10H2
InChIKeyUJYUNNOXCOZQBL-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.16
Rot. Bonds6

About 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 78772330) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID78772330
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCCCc1cccnc1
InChIInChI=1S/C18H14Cl2N2O4/c19-14-7-12-13(8-15(14)20)18(25)22(17(12)24)10-16(23)26-6-2-4-11-3-1-5-21-9-11/h1,3,5,7-9H,2,4,6,10H2
InChIKeyUJYUNNOXCOZQBL-UHFFFAOYSA-N
XLogP3.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.16
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
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 78772685
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
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
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55479058
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 78772330) is 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is UJYUNNOXCOZQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c19-14-7-12-13(8-15(14)20)18(25)22(17(12)24)10-16(23)26-6-2-4-11-3-1-5-21-9-11/h1,3,5,7-9H,2,4,6,10H2.
What are the key properties of 3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 393.23 g/mol, XLogP of 3.16, 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-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 78772330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).