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

C19H16ClNO7 — CID 6980834

IUPAC[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C19H16ClNO7/c1-9(22)26-18(27-10(2)23)19-7-6-13(28-19)14-15(19)17(25)21(16(14)24)12-5-3-4-11(20)8-12/h3-8,13-15,18H,1-2H3/t13-,14+,15+,19+/m1/s1
InChIKeyNOJVQKNKQVCBJF-QZNHQWIBSA-N
MW405.79 g/mol
LogP1.61
Rot. Bonds4

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

[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 6980834) has the molecular formula C19H16ClNO7 and a molecular weight of 405.79 g/mol. Its IUPAC name is [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID6980834
Molecular FormulaC19H16ClNO7
Molecular Weight405.79 g/mol
Exact Mass405.06
IUPAC Name[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C19H16ClNO7/c1-9(22)26-18(27-10(2)23)19-7-6-13(28-19)14-15(19)17(25)21(16(14)24)12-5-3-4-11(20)8-12/h3-8,13-15,18H,1-2H3/t13-,14+,15+,19+/m1/s1
InChIKeyNOJVQKNKQVCBJF-QZNHQWIBSA-N
XLogP1.61
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 51.61
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

[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 18153883
[[(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,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,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
[[(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
[[(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,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 6980834) is [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)[C@H]12.
What is the InChIKey of [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is NOJVQKNKQVCBJF-QZNHQWIBSA-N. The full InChI is InChI=1S/C19H16ClNO7/c1-9(22)26-18(27-10(2)23)19-7-6-13(28-19)14-15(19)17(25)21(16(14)24)12-5-3-4-11(20)8-12/h3-8,13-15,18H,1-2H3/t13-,14+,15+,19+/m1/s1.
What are the key properties of [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 405.79 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 6980834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).