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

C28H27NO2 — CID 68937290

IUPAC2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESCC(C)c1ccccc1C=Cc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H27NO2/c1-20(2)24-13-4-3-12-23(24)17-16-22-10-7-9-21(19-22)11-8-18-29-27(30)25-14-5-6-15-26(25)28(29)31/h3-7,9-10,12-17,19-20H,8,11,18H2,1-2H3
InChIKeyRTZSRWHIHQPLEZ-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.21
Rot. Bonds7

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

2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (PubChem CID 68937290) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
PubChem CID68937290
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESCC(C)c1ccccc1C=Cc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H27NO2/c1-20(2)24-13-4-3-12-23(24)17-16-22-10-7-9-21(19-22)11-8-18-29-27(30)25-14-5-6-15-26(25)28(29)31/h3-7,9-10,12-17,19-20H,8,11,18H2,1-2H3
InChIKeyRTZSRWHIHQPLEZ-UHFFFAOYSA-N
XLogP6.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.21
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-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68944705
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-[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
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (CID 68937290) is 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is CC(C)c1ccccc1C=Cc1cccc(CCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The InChIKey is RTZSRWHIHQPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-20(2)24-13-4-3-12-23(24)17-16-22-10-7-9-21(19-22)11-8-18-29-27(30)25-14-5-6-15-26(25)28(29)31/h3-7,9-10,12-17,19-20H,8,11,18H2,1-2H3.
What are the key properties of 2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione has a molecular weight of 409.53 g/mol, XLogP of 6.21, 7 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-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 68937290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).