6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C18H19NO4 — CID 135063456

IUPAC6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOC1=CC2OC1(CCc1ccccc1)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C18H19NO4/c1-19-16(20)14-12-10-13(22-2)18(23-12,15(14)17(19)21)9-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3
InChIKeyCKCSRXCVUXBFBH-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.53
Rot. Bonds4

About 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 135063456) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID135063456
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOC1=CC2OC1(CCc1ccccc1)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C18H19NO4/c1-19-16(20)14-12-10-13(22-2)18(23-12,15(14)17(19)21)9-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3
InChIKeyCKCSRXCVUXBFBH-UHFFFAOYSA-N
XLogP1.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
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 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 135063456) is 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COC1=CC2OC1(CCc1ccccc1)C1C(=O)N(C)C(=O)C21.
What is the InChIKey of 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CKCSRXCVUXBFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19-16(20)14-12-10-13(22-2)18(23-12,15(14)17(19)21)9-8-11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3.
What are the key properties of 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 313.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 135063456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).