2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione

C22H17NO3 — CID 57228400

IUPAC2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17NO3/c24-21-19-8-4-5-9-20(19)22(25)23(21)15-14-16-10-12-18(13-11-16)26-17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyJXLQTRBHJIFKOG-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.32
Rot. Bonds5

About 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione

2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 57228400) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
PubChem CID57228400
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17NO3/c24-21-19-8-4-5-9-20(19)22(25)23(21)15-14-16-10-12-18(13-11-16)26-17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyJXLQTRBHJIFKOG-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione (CID 57228400) is 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is JXLQTRBHJIFKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c24-21-19-8-4-5-9-20(19)22(25)23(21)15-14-16-10-12-18(13-11-16)26-17-6-2-1-3-7-17/h1-13H,14-15H2.
What are the key properties of 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione?
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 57228400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).