2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione

C27H25NO2 — CID 68944362

IUPAC2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESCc1cc(C)cc(C=Cc2cccc(CCCN3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C27H25NO2/c1-19-15-20(2)17-23(16-19)13-12-22-8-5-7-21(18-22)9-6-14-28-26(29)24-10-3-4-11-25(24)27(28)30/h3-5,7-8,10-13,15-18H,6,9,14H2,1-2H3
InChIKeyXGFHOLADZKMQTC-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.70
Rot. Bonds6

About 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione

2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (PubChem CID 68944362) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
PubChem CID68944362
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESCc1cc(C)cc(C=Cc2cccc(CCCN3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C27H25NO2/c1-19-15-20(2)17-23(16-19)13-12-22-8-5-7-21(18-22)9-6-14-28-26(29)24-10-3-4-11-25(24)27(28)30/h3-5,7-8,10-13,15-18H,6,9,14H2,1-2H3
InChIKeyXGFHOLADZKMQTC-UHFFFAOYSA-N
XLogP5.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione 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

2-[3-[3-[(Z)-2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68941009
2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68941012
2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68944705
2-[3-[3-[2-(2-hydroxyphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68937233
2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68937290
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
CID 171374663
CID 171374663
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methylphenyl)ethyl]ethanesulfonamide
CID 110288623
2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]isoindole-1,3-dione
CID 15036635
2-[2-(3-aminophenyl)ethyl]isoindole-1,3-dione
CID 67219583

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (CID 68944362) is 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is Cc1cc(C)cc(C=Cc2cccc(CCCN3C(=O)c4ccccc4C3=O)c2)c1.
What is the InChIKey of 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The InChIKey is XGFHOLADZKMQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-19-15-20(2)17-23(16-19)13-12-22-8-5-7-21(18-22)9-6-14-28-26(29)24-10-3-4-11-25(24)27(28)30/h3-5,7-8,10-13,15-18H,6,9,14H2,1-2H3.
What are the key properties of 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione has a molecular weight of 395.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 68944362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).