[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate

C20H18ClNO7 — CID 2911452

IUPAC[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C12C=CC(O1)C1C(=O)N(c3cc(Cl)ccc3C)C(=O)C12
InChIInChI=1S/C20H18ClNO7/c1-9-4-5-12(21)8-13(9)22-17(25)15-14-6-7-20(29-14,16(15)18(22)26)19(27-10(2)23)28-11(3)24/h4-8,14-16,19H,1-3H3
InChIKeyCKCPYUOCXXQMIH-UHFFFAOYSA-N
MW419.82 g/mol
LogP1.91
Rot. Bonds4

About [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate

[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate (PubChem CID 2911452) has the molecular formula C20H18ClNO7 and a molecular weight of 419.82 g/mol. Its IUPAC name is [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
PubChem CID2911452
Molecular FormulaC20H18ClNO7
Molecular Weight419.82 g/mol
Exact Mass419.08
IUPAC Name[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C12C=CC(O1)C1C(=O)N(c3cc(Cl)ccc3C)C(=O)C12
InChIInChI=1S/C20H18ClNO7/c1-9-4-5-12(21)8-13(9)22-17(25)15-14-6-7-20(29-14,16(15)18(22)26)19(27-10(2)23)28-11(3)24/h4-8,14-16,19H,1-3H3
InChIKeyCKCPYUOCXXQMIH-UHFFFAOYSA-N
XLogP1.91
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 51.91
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,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[[(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,7R,7aS)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98068514
[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126340776
[[(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
[[(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
[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126298166
[[(3aS,4R,7R,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813042
[[(3aR,4S,7S,7aR)-2-(4-methyl-2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067903

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate?
The IUPAC name of [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate (CID 2911452) is [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate?
The canonical SMILES for [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate is CC(=O)OC(OC(C)=O)C12C=CC(O1)C1C(=O)N(c3cc(Cl)ccc3C)C(=O)C12.
What is the InChIKey of [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate?
The InChIKey is CKCPYUOCXXQMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO7/c1-9-4-5-12(21)8-13(9)22-17(25)15-14-6-7-20(29-14,16(15)18(22)26)19(27-10(2)23)28-11(3)24/h4-8,14-16,19H,1-3H3.
What are the key properties of [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate?
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate has a molecular weight of 419.82 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate is sourced from PubChem (CID 2911452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).