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

C22H16ClNO2 — CID 91078118

IUPAC2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1ccc(-c2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16ClNO2/c1-14(24-21(25)19-4-2-3-5-20(19)22(24)26)15-6-8-16(9-7-15)17-10-12-18(23)13-11-17/h2-14H,1H3
InChIKeyVQVXUQGXUGXRQK-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.36
Rot. Bonds3

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

2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione (PubChem CID 91078118) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
PubChem CID91078118
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
SMILESCC(c1ccc(-c2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16ClNO2/c1-14(24-21(25)19-4-2-3-5-20(19)22(24)26)15-6-8-16(9-7-15)17-10-12-18(23)13-11-17/h2-14H,1H3
InChIKeyVQVXUQGXUGXRQK-UHFFFAOYSA-N
XLogP5.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione (CID 91078118) is 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione is CC(c1ccc(-c2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is VQVXUQGXUGXRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c1-14(24-21(25)19-4-2-3-5-20(19)22(24)26)15-6-8-16(9-7-15)17-10-12-18(23)13-11-17/h2-14H,1H3.
What are the key properties of 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione?
2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 361.83 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 91078118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).