3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate

C20H19NO5 — CID 59705377

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C20H19NO5/c1-2-12-4-6-13(7-5-12)20(24)25-11-3-10-21-18(22)16-14-8-9-15(26-14)17(16)19(21)23/h2,4-9,14-17H,1,3,10-11H2
InChIKeyASVSODFROAWEJI-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.81
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate

3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate (PubChem CID 59705377) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate
PubChem CID59705377
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C20H19NO5/c1-2-12-4-6-13(7-5-12)20(24)25-11-3-10-21-18(22)16-14-8-9-15(26-14)17(16)19(21)23/h2,4-9,14-17H,1,3,10-11H2
InChIKeyASVSODFROAWEJI-UHFFFAOYSA-N
XLogP1.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate (CID 59705377) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCCCN2C(=O)C3C4C=CC(O4)C3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate?
The InChIKey is ASVSODFROAWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-2-12-4-6-13(7-5-12)20(24)25-11-3-10-21-18(22)16-14-8-9-15(26-14)17(16)19(21)23/h2,4-9,14-17H,1,3,10-11H2.
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate?
3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate has a molecular weight of 353.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl 4-ethenylbenzoate is sourced from PubChem (CID 59705377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).