[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C26H21NO5 — CID 2935099

IUPAC[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C
InChIInChI=1S/C26H21NO5/c1-16-12-13-19(14-17(16)2)23(29)24(18-8-4-3-5-9-18)32-22(28)15-27-25(30)20-10-6-7-11-21(20)26(27)31/h3-14,24H,15H2,1-2H3
InChIKeyIGEMPSKFBRPKKI-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.07
Rot. Bonds6

About [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2935099) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2935099
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C
InChIInChI=1S/C26H21NO5/c1-16-12-13-19(14-17(16)2)23(29)24(18-8-4-3-5-9-18)32-22(28)15-27-25(30)20-10-6-7-11-21(20)26(27)31/h3-14,24H,15H2,1-2H3
InChIKeyIGEMPSKFBRPKKI-UHFFFAOYSA-N
XLogP4.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2935099) is [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is IGEMPSKFBRPKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-16-12-13-19(14-17(16)2)23(29)24(18-8-4-3-5-9-18)32-22(28)15-27-25(30)20-10-6-7-11-21(20)26(27)31/h3-14,24H,15H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 427.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2935099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).