4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C20H17F3N2O5 — CID 89099438

IUPAC4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOOCC1=CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H17F3N2O5/c1-18-7-11(9-29-28-3)19(2,30-18)15-14(18)16(26)25(17(15)27)12-5-4-10(8-24)13(6-12)20(21,22)23/h4-7,14-15H,9H2,1-3H3/t14-,15+,18?,19?/m1/s1
InChIKeyDFNVGXUWBHIDSA-OMGLFLRBSA-N
MW422.36 g/mol
LogP2.75
Rot. Bonds4

About 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 89099438) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID89099438
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOOCC1=CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H17F3N2O5/c1-18-7-11(9-29-28-3)19(2,30-18)15-14(18)16(26)25(17(15)27)12-5-4-10(8-24)13(6-12)20(21,22)23/h4-7,14-15H,9H2,1-3H3/t14-,15+,18?,19?/m1/s1
InChIKeyDFNVGXUWBHIDSA-OMGLFLRBSA-N
XLogP2.75
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 89099438) is 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is COOCC1=CC2(C)OC1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DFNVGXUWBHIDSA-OMGLFLRBSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-18-7-11(9-29-28-3)19(2,30-18)15-14(18)16(26)25(17(15)27)12-5-4-10(8-24)13(6-12)20(21,22)23/h4-7,14-15H,9H2,1-3H3/t14-,15+,18?,19?/m1/s1.
What are the key properties of 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 422.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-4,7-dimethyl-5-(methylperoxymethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89099438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).