[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C20H15ClF3NO7 — CID 98068514

IUPAC[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-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(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C20H15ClF3NO7/c1-8(26)30-18(31-9(2)27)19-6-5-13(32-19)14-15(19)17(29)25(16(14)28)12-7-10(20(22,23)24)3-4-11(12)21/h3-7,13-15,18H,1-2H3/t13-,14-,15-,19-/m1/s1
InChIKeyDIPYURAAKXFSKI-DEXNDLTESA-N
MW473.79 g/mol
LogP2.62
Rot. Bonds4

About [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 98068514) has the molecular formula C20H15ClF3NO7 and a molecular weight of 473.79 g/mol. Its IUPAC name is [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID98068514
Molecular FormulaC20H15ClF3NO7
Molecular Weight473.79 g/mol
Exact Mass473.05
IUPAC Name[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-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(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C20H15ClF3NO7/c1-8(26)30-18(31-9(2)27)19-6-5-13(32-19)14-15(19)17(29)25(16(14)28)12-7-10(20(22,23)24)3-4-11(12)21/h3-7,13-15,18H,1-2H3/t13-,14-,15-,19-/m1/s1
InChIKeyDIPYURAAKXFSKI-DEXNDLTESA-N
XLogP2.62
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 52.62
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'}

Analyze [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate with MolForge

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Related Compounds

[[(3aS,4R,7R,7aR)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99734957
[[(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
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
(3aS,4S,7S,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98068470
[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6980834
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177
[[(3aS,4S,7R,7aR)-2-(4-bromo-3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126300710
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
4-[(3aR,4R,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 100806762
[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067953
[[(3aR,4S,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032065

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(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) is [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-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(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is DIPYURAAKXFSKI-DEXNDLTESA-N. The full InChI is InChI=1S/C20H15ClF3NO7/c1-8(26)30-18(31-9(2)27)19-6-5-13(32-19)14-15(19)17(29)25(16(14)28)12-7-10(20(22,23)24)3-4-11(12)21/h3-7,13-15,18H,1-2H3/t13-,14-,15-,19-/m1/s1.
What are the key properties of [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 473.79 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 98068514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).