(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

C19H17NO4 — CID 8915391

IUPAC(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)c(OC(=O)CN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H17NO4/c1-11-8-12(2)17(13(3)9-11)24-16(21)10-20-18(22)14-6-4-5-7-15(14)19(20)23/h4-9H,10H2,1-3H3
InChIKeyMQBLBMMWHSOKOQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.81
Rot. Bonds3

About (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 8915391) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID8915391
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)c(OC(=O)CN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C19H17NO4/c1-11-8-12(2)17(13(3)9-11)24-16(21)10-20-18(22)14-6-4-5-7-15(14)19(20)23/h4-9H,10H2,1-3H3
InChIKeyMQBLBMMWHSOKOQ-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.81
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'}

Analyze (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8914024
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxynaphthalen-1-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 5194640
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4538442
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
triethylstannyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 16684771
N-[(2,5-dimethylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110779654
(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670574
N-[(2,4-dimethylphenyl)carbamothioyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188936

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 8915391) is (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1cc(C)c(OC(=O)CN2C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is MQBLBMMWHSOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-8-12(2)17(13(3)9-11)24-16(21)10-20-18(22)14-6-4-5-7-15(14)19(20)23/h4-9H,10H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 323.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 8915391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).