2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C18H17NO5 — CID 3245603

IUPAC2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C18H17NO5/c1-3-23-12-5-4-10(9(2)20)8-11(12)19-17(21)15-13-6-7-14(24-13)16(15)18(19)22/h4-8,13-16H,3H2,1-2H3
InChIKeyGENUUNAQQVCPOX-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.73
Rot. Bonds4

About 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 3245603) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID3245603
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C18H17NO5/c1-3-23-12-5-4-10(9(2)20)8-11(12)19-17(21)15-13-6-7-14(24-13)16(15)18(19)22/h4-8,13-16H,3H2,1-2H3
InChIKeyGENUUNAQQVCPOX-UHFFFAOYSA-N
XLogP1.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 3245603) is 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GENUUNAQQVCPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-23-12-5-4-10(9(2)20)8-11(12)19-17(21)15-13-6-7-14(24-13)16(15)18(19)22/h4-8,13-16H,3H2,1-2H3.
What are the key properties of 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 327.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 3245603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).