7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C16H17NO4 — CID 68665815

IUPAC7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(CC23CCC(O2)C2C(=O)NC(=O)C23)cc1
InChIInChI=1S/C16H17NO4/c1-20-10-4-2-9(3-5-10)8-16-7-6-11(21-16)12-13(16)15(19)17-14(12)18/h2-5,11-13H,6-8H2,1H3,(H,17,18,19)
InChIKeyYYEQDWAXGGDRRG-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.06
Rot. Bonds3

About 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 68665815) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID68665815
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(CC23CCC(O2)C2C(=O)NC(=O)C23)cc1
InChIInChI=1S/C16H17NO4/c1-20-10-4-2-9(3-5-10)8-16-7-6-11(21-16)12-13(16)15(19)17-14(12)18/h2-5,11-13H,6-8H2,1H3,(H,17,18,19)
InChIKeyYYEQDWAXGGDRRG-UHFFFAOYSA-N
XLogP1.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 68665815) is 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is COc1ccc(CC23CCC(O2)C2C(=O)NC(=O)C23)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YYEQDWAXGGDRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-10-4-2-9(3-5-10)8-16-7-6-11(21-16)12-13(16)15(19)17-14(12)18/h2-5,11-13H,6-8H2,1H3,(H,17,18,19).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 287.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 68665815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).