2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C16H15NO4 — CID 2855212

IUPAC2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(C)(O4)C3C2=O)cc1
InChIInChI=1S/C16H15NO4/c1-16-8-7-11(21-16)12-13(16)15(19)17(14(12)18)9-3-5-10(20-2)6-4-9/h3-8,11-13H,1-2H3
InChIKeyJNKBWPHUXVLIGM-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.53
Rot. Bonds2

About 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 2855212) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID2855212
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)C3C4C=CC(C)(O4)C3C2=O)cc1
InChIInChI=1S/C16H15NO4/c1-16-8-7-11(21-16)12-13(16)15(19)17(14(12)18)9-3-5-10(20-2)6-4-9/h3-8,11-13H,1-2H3
InChIKeyJNKBWPHUXVLIGM-UHFFFAOYSA-N
XLogP1.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.53
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-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 2855212) is 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COc1ccc(N2C(=O)C3C4C=CC(C)(O4)C3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JNKBWPHUXVLIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-16-8-7-11(21-16)12-13(16)15(19)17(14(12)18)9-3-5-10(20-2)6-4-9/h3-8,11-13H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 285.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2855212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).