(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

C18H15NO4 — CID 679781

IUPAC(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cccc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-11-6-5-7-12(2)16(11)23-15(20)10-19-17(21)13-8-3-4-9-14(13)18(19)22/h3-9H,10H2,1-2H3
InChIKeyKCATZRZARVNSNN-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.51
Rot. Bonds3

About (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 679781) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID679781
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cccc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-11-6-5-7-12(2)16(11)23-15(20)10-19-17(21)13-8-3-4-9-14(13)18(19)22/h3-9H,10H2,1-2H3
InChIKeyKCATZRZARVNSNN-UHFFFAOYSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.51
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

(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8915391
(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8914024
[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxynaphthalen-1-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 5194640
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
(1,3-dioxoisoindol-2-yl) 2-(2,6-dimethylphenoxy)acetate
CID 132786913
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 710877
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
(2-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670277
triethylstannyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 16684771
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4538442

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 679781) is (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1cccc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is KCATZRZARVNSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-6-5-7-12(2)16(11)23-15(20)10-19-17(21)13-8-3-4-9-14(13)18(19)22/h3-9H,10H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 309.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 679781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).