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

C25H20ClNO2 — CID 68941012

IUPAC2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cccc(C=Cc2cccc(Cl)c2)c1
InChIInChI=1S/C25H20ClNO2/c26-21-10-4-8-20(17-21)14-13-19-7-3-6-18(16-19)9-5-15-27-24(28)22-11-1-2-12-23(22)25(27)29/h1-4,6-8,10-14,16-17H,5,9,15H2
InChIKeyLRHCBABSOTUPPE-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.74
Rot. Bonds6

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

2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (PubChem CID 68941012) has the molecular formula C25H20ClNO2 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
PubChem CID68941012
Molecular FormulaC25H20ClNO2
Molecular Weight401.89 g/mol
Exact Mass401.12
IUPAC Name2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1cccc(C=Cc2cccc(Cl)c2)c1
InChIInChI=1S/C25H20ClNO2/c26-21-10-4-8-20(17-21)14-13-19-7-3-6-18(16-19)9-5-15-27-24(28)22-11-1-2-12-23(22)25(27)29/h1-4,6-8,10-14,16-17H,5,9,15H2
InChIKeyLRHCBABSOTUPPE-UHFFFAOYSA-N
XLogP5.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.74
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-[(Z)-2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68941009
2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68944362
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-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68944705
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
CID 171374663
CID 171374663
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-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione (CID 68941012) is 2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1cccc(C=Cc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
The InChIKey is LRHCBABSOTUPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO2/c26-21-10-4-8-20(17-21)14-13-19-7-3-6-18(16-19)9-5-15-27-24(28)22-11-1-2-12-23(22)25(27)29/h1-4,6-8,10-14,16-17H,5,9,15H2.
What are the key properties of 2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione?
2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione has a molecular weight of 401.89 g/mol, XLogP of 5.74, 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-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 68941012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).