2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione

C21H14ClNO3 — CID 168518591

IUPAC2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(COc2ccccc2Cl)c1
InChIInChI=1S/C21H14ClNO3/c22-18-10-3-4-11-19(18)26-13-14-6-5-7-15(12-14)23-20(24)16-8-1-2-9-17(16)21(23)25/h1-12H,13H2
InChIKeyCVBOINZCPFBKMC-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.72
Rot. Bonds4

About 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione

2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione (PubChem CID 168518591) has the molecular formula C21H14ClNO3 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione
PubChem CID168518591
Molecular FormulaC21H14ClNO3
Molecular Weight363.80 g/mol
Exact Mass363.07
IUPAC Name2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(COc2ccccc2Cl)c1
InChIInChI=1S/C21H14ClNO3/c22-18-10-3-4-11-19(18)26-13-14-6-5-7-15(12-14)23-20(24)16-8-1-2-9-17(16)21(23)25/h1-12H,13H2
InChIKeyCVBOINZCPFBKMC-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-chlorophenoxy)methyl]phenyl]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-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione (CID 168518591) is 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(COc2ccccc2Cl)c1.
What is the InChIKey of 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione?
The InChIKey is CVBOINZCPFBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3/c22-18-10-3-4-11-19(18)26-13-14-6-5-7-15(12-14)23-20(24)16-8-1-2-9-17(16)21(23)25/h1-12H,13H2.
What are the key properties of 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione?
2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione has a molecular weight of 363.80 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).