[[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C20H16F3NO7 — CID 99734957

IUPAC[[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H16F3NO7/c1-9(25)29-18(30-10(2)26)19-7-6-13(31-19)14-15(19)17(28)24(16(14)27)12-5-3-4-11(8-12)20(21,22)23/h3-8,13-15,18H,1-2H3/t13-,14+,15-,19-/m1/s1
InChIKeyVCIRVTJQPNZIIS-NXEZDXNNSA-N
MW439.34 g/mol
LogP1.97
Rot. Bonds4

About [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 99734957) has the molecular formula C20H16F3NO7 and a molecular weight of 439.34 g/mol. Its IUPAC name is [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID99734957
Molecular FormulaC20H16F3NO7
Molecular Weight439.34 g/mol
Exact Mass439.09
IUPAC Name[[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C20H16F3NO7/c1-9(25)29-18(30-10(2)26)19-7-6-13(31-19)14-15(19)17(28)24(16(14)27)12-5-3-4-11(8-12)20(21,22)23/h3-8,13-15,18H,1-2H3/t13-,14+,15-,19-/m1/s1
InChIKeyVCIRVTJQPNZIIS-NXEZDXNNSA-N
XLogP1.97
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6980834
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032176
[[(3aS,4S,7R,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032175
[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98068514
3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 18153883
[[(3aS,4R,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177
[[(3aR,4S,7R,7aR)-2-(3-bromo-4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 51459225
4-[(3aR,4R,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 100806762
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118
[[(3aS,4R,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 99734957) is [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is VCIRVTJQPNZIIS-NXEZDXNNSA-N. The full InChI is InChI=1S/C20H16F3NO7/c1-9(25)29-18(30-10(2)26)19-7-6-13(31-19)14-15(19)17(28)24(16(14)27)12-5-3-4-11(8-12)20(21,22)23/h3-8,13-15,18H,1-2H3/t13-,14+,15-,19-/m1/s1.
What are the key properties of [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 439.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 99734957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).