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

C27H25NO2 — CID 68944705

IUPAC2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESCc1cccc(C=Cc2cccc(CCCN3C(=O)c4ccccc4C3=O)c2)c1C
InChIInChI=1S/C27H25NO2/c1-19-8-5-12-23(20(19)2)16-15-22-10-6-9-21(18-22)11-7-17-28-26(29)24-13-3-4-14-25(24)27(28)30/h3-6,8-10,12-16,18H,7,11,17H2,1-2H3
InChIKeySATYPDFVSUYVKP-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.70
Rot. Bonds6

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

2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (PubChem CID 68944705) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
PubChem CID68944705
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESCc1cccc(C=Cc2cccc(CCCN3C(=O)c4ccccc4C3=O)c2)c1C
InChIInChI=1S/C27H25NO2/c1-19-8-5-12-23(20(19)2)16-15-22-10-6-9-21(18-22)11-7-17-28-26(29)24-13-3-4-14-25(24)27(28)30/h3-6,8-10,12-16,18H,7,11,17H2,1-2H3
InChIKeySATYPDFVSUYVKP-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'}

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Related Compounds

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-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68944362
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
CID 171374663
CID 171374663
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione
CID 91307303
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]isoindole-1,3-dione
CID 15036635
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (CID 68944705) is 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is Cc1cccc(C=Cc2cccc(CCCN3C(=O)c4ccccc4C3=O)c2)c1C.
What is the InChIKey of 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The InChIKey is SATYPDFVSUYVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-19-8-5-12-23(20(19)2)16-15-22-10-6-9-21(18-22)11-7-17-28-26(29)24-13-3-4-14-25(24)27(28)30/h3-6,8-10,12-16,18H,7,11,17H2,1-2H3.
What are the key properties of 2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
2-[3-[3-[2-(2,3-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-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 68944705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).