2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C17H10NO6- — CID 6920498

IUPAC2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C17H11NO6/c1-9(19)24-12-5-3-11(4-6-12)18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21/h2-8H,1H3,(H,22,23)/p-1
InChIKeyGDZHHVABLWIDDM-UHFFFAOYSA-M
MW324.27 g/mol
LogP0.78
Rot. Bonds3

About 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate

2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 6920498) has the molecular formula C17H10NO6- and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID6920498
Molecular FormulaC17H10NO6-
Molecular Weight324.27 g/mol
Exact Mass324.05
IUPAC Name2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C17H11NO6/c1-9(19)24-12-5-3-11(4-6-12)18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21/h2-8H,1H3,(H,22,23)/p-1
InChIKeyGDZHHVABLWIDDM-UHFFFAOYSA-M
XLogP0.78
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126186693
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
2-(4-acetylphenyl)-5-[2-(4-acetylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1365085
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 6920498) is 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GDZHHVABLWIDDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11NO6/c1-9(19)24-12-5-3-11(4-6-12)18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21/h2-8H,1H3,(H,22,23)/p-1.
What are the key properties of 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 324.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 6920498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).