2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C20H20N2O7 — CID 59459667

IUPAC2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1CCOCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C20H20N2O7/c23-17-13-9-1-2-10(28-9)14(13)18(24)21(17)5-7-27-8-6-22-19(25)15-11-3-4-12(29-11)16(15)20(22)26/h1-4,9-16H,5-8H2
InChIKeyWZZIYJRWHGENOU-UHFFFAOYSA-N
MW400.39 g/mol
LogP-1.12
Rot. Bonds6

About 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 59459667) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID59459667
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1CCOCCN1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C20H20N2O7/c23-17-13-9-1-2-10(28-9)14(13)18(24)21(17)5-7-27-8-6-22-19(25)15-11-3-4-12(29-11)16(15)20(22)26/h1-4,9-16H,5-8H2
InChIKeyWZZIYJRWHGENOU-UHFFFAOYSA-N
XLogP-1.12
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 59459667) is 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3C=CC(O3)C2C(=O)N1CCOCCN1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is WZZIYJRWHGENOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c23-17-13-9-1-2-10(28-9)14(13)18(24)21(17)5-7-27-8-6-22-19(25)15-11-3-4-12(29-11)16(15)20(22)26/h1-4,9-16H,5-8H2.
What are the key properties of 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 400.39 g/mol, XLogP of -1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59459667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).