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

C24H16N2O4 — CID 8765853

IUPAC(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3C2=O)c1
InChIInChI=1S/C24H16N2O4/c1-14-3-4-15(2)21(11-14)26-22(27)19-10-7-17(12-20(19)23(26)28)24(29)30-18-8-5-16(13-25)6-9-18/h3-12H,1-2H3
InChIKeyYYBVQASTCNLNSI-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.19
Rot. Bonds3

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

(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8765853) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID8765853
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3C2=O)c1
InChIInChI=1S/C24H16N2O4/c1-14-3-4-15(2)21(11-14)26-22(27)19-10-7-17(12-20(19)23(26)28)24(29)30-18-8-5-16(13-25)6-9-18/h3-12H,1-2H3
InChIKeyYYBVQASTCNLNSI-UHFFFAOYSA-N
XLogP4.19
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 2-(2,5-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

Related Compounds

methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
4-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 62105440
2-(4-ethoxyphenoxy)ethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4675484
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8765887
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885865
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590413

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 8765853) is (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Oc4ccc(C#N)cc4)cc3C2=O)c1.
What is the InChIKey of (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is YYBVQASTCNLNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4/c1-14-3-4-15(2)21(11-14)26-22(27)19-10-7-17(12-20(19)23(26)28)24(29)30-18-8-5-16(13-25)6-9-18/h3-12H,1-2H3.
What are the key properties of (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8765853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).