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

C19H21NO4 — CID 135063080

IUPAC6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCCOC1=CC2OC1(CCc1ccccc1)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C19H21NO4/c1-3-23-14-11-13-15-16(18(22)20(2)17(15)21)19(14,24-13)10-9-12-7-5-4-6-8-12/h4-8,11,13,15-16H,3,9-10H2,1-2H3
InChIKeyVKNMBFYMRHKGAW-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.92
Rot. Bonds5

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

6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 135063080) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID135063080
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCCOC1=CC2OC1(CCc1ccccc1)C1C(=O)N(C)C(=O)C21
InChIInChI=1S/C19H21NO4/c1-3-23-14-11-13-15-16(18(22)20(2)17(15)21)19(14,24-13)10-9-12-7-5-4-6-8-12/h4-8,11,13,15-16H,3,9-10H2,1-2H3
InChIKeyVKNMBFYMRHKGAW-UHFFFAOYSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.92
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-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 135063080) is 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CCOC1=CC2OC1(CCc1ccccc1)C1C(=O)N(C)C(=O)C21.
What is the InChIKey of 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VKNMBFYMRHKGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-23-14-11-13-15-16(18(22)20(2)17(15)21)19(14,24-13)10-9-12-7-5-4-6-8-12/h4-8,11,13,15-16H,3,9-10H2,1-2H3.
What are the key properties of 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 327.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-methyl-7-(2-phenylethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 135063080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).