5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione

C22H17NO2 — CID 142766424

IUPAC5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-c3ccc(CCc4ccccc4)cc3)ccc21
InChIInChI=1S/C22H17NO2/c24-21-19-13-12-18(14-20(19)22(25)23-21)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H,6-7H2,(H,23,24,25)
InChIKeyHZCLIEWERBESBH-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.02
Rot. Bonds4

About 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione

5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione (PubChem CID 142766424) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione
PubChem CID142766424
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-c3ccc(CCc4ccccc4)cc3)ccc21
InChIInChI=1S/C22H17NO2/c24-21-19-13-12-18(14-20(19)22(25)23-21)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H,6-7H2,(H,23,24,25)
InChIKeyHZCLIEWERBESBH-UHFFFAOYSA-N
XLogP4.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione (CID 142766424) is 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione is O=C1NC(=O)c2cc(-c3ccc(CCc4ccccc4)cc3)ccc21.
What is the InChIKey of 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione?
The InChIKey is HZCLIEWERBESBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c24-21-19-13-12-18(14-20(19)22(25)23-21)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-14H,6-7H2,(H,23,24,25).
What are the key properties of 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione?
5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione has a molecular weight of 327.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-phenylethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 142766424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).