2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C17H17NO4 — CID 6615648

IUPAC2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCOc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C17H17NO4/c1-2-9-21-11-5-3-10(4-6-11)18-16(19)14-12-7-8-13(22-12)15(14)17(18)20/h3-8,12-15H,2,9H2,1H3
InChIKeyIGEVYWJXBSXJPB-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.92
Rot. Bonds4

About 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 6615648) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID6615648
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCOc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C17H17NO4/c1-2-9-21-11-5-3-10(4-6-11)18-16(19)14-12-7-8-13(22-12)15(14)17(18)20/h3-8,12-15H,2,9H2,1H3
InChIKeyIGEVYWJXBSXJPB-UHFFFAOYSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 6615648) is 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCCOc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1.
What is the InChIKey of 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is IGEVYWJXBSXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-9-21-11-5-3-10(4-6-11)18-16(19)14-12-7-8-13(22-12)15(14)17(18)20/h3-8,12-15H,2,9H2,1H3.
What are the key properties of 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 6615648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).