phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H19NO5 — CID 983718

IUPACphenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)c(C)c1
InChIInChI=1S/C25H19NO5/c1-15-8-11-21(16(2)12-15)26-23(28)19-10-9-18(13-20(19)24(26)29)25(30)31-14-22(27)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyJXBGZEUHEBRDFP-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.14
Rot. Bonds5

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

phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 983718) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namephenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID983718
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Namephenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)c(C)c1
InChIInChI=1S/C25H19NO5/c1-15-8-11-21(16(2)12-15)26-23(28)19-10-9-18(13-20(19)24(26)29)25(30)31-14-22(27)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyJXBGZEUHEBRDFP-UHFFFAOYSA-N
XLogP4.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate 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 phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 983718) is phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)c(C)c1.
What is the InChIKey of phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JXBGZEUHEBRDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-15-8-11-21(16(2)12-15)26-23(28)19-10-9-18(13-20(19)24(26)29)25(30)31-14-22(27)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3.
What are the key properties of phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 983718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).