[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate

C16H14ClNO4 — CID 2929579

IUPAC[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1
InChIInChI=1S/C16H14ClNO4/c1-9(19)22-12-4-2-3-11(8-12)18-15(20)13-6-5-10(17)7-14(13)16(18)21/h2-5,8,13-14H,6-7H2,1H3
InChIKeyAOGSLLJXHOPKLN-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.63
Rot. Bonds2

About [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate

[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate (PubChem CID 2929579) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate
PubChem CID2929579
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1
InChIInChI=1S/C16H14ClNO4/c1-9(19)22-12-4-2-3-11(8-12)18-15(20)13-6-5-10(17)7-14(13)16(18)21/h2-5,8,13-14H,6-7H2,1H3
InChIKeyAOGSLLJXHOPKLN-UHFFFAOYSA-N
XLogP2.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)phenyl acetate
CID 2888785
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl heptanoate
CID 3119413
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)phenyl acetate
CID 2887818
3-[1,3-dioxo-8-(propan-2-ylidene)-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]phenyl acetate
CID 2888171
5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2939122
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl acetate
CID 2831244
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl hexanoate
CID 3836106
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl acetate
CID 902548
3-(2,5-Dioxo-1-pyrrolidinyl)phenyl benzoate
CID 800098
3-(2,5-Dioxopyrrolidin-1-yl)phenyl phenylacetate
CID 804136
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl acetate
CID 2925280
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(3-methoxyphenyl)butanamide
CID 6462021

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
The IUPAC name of [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate (CID 2929579) is [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1.
What is the InChIKey of [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
The InChIKey is AOGSLLJXHOPKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-9(19)22-12-4-2-3-11(8-12)18-15(20)13-6-5-10(17)7-14(13)16(18)21/h2-5,8,13-14H,6-7H2,1H3.
What are the key properties of [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
[3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate has a molecular weight of 319.74 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 2929579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).