2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione

C17H14ClNO3 — CID 168516946

IUPAC2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione
SMILESCCCOc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14ClNO3/c1-2-10-22-15-13(18)8-5-9-14(15)19-16(20)11-6-3-4-7-12(11)17(19)21/h3-9H,2,10H2,1H3
InChIKeyOJMQFWCCLQXOEQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.93
Rot. Bonds4

About 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione

2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione (PubChem CID 168516946) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione
PubChem CID168516946
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione
SMILESCCCOc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14ClNO3/c1-2-10-22-15-13(18)8-5-9-14(15)19-16(20)11-6-3-4-7-12(11)17(19)21/h3-9H,2,10H2,1H3
InChIKeyOJMQFWCCLQXOEQ-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-2-propoxyphenyl)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-chloro-2-propoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione (CID 168516946) is 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione is CCCOc1c(Cl)cccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione?
The InChIKey is OJMQFWCCLQXOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-2-10-22-15-13(18)8-5-9-14(15)19-16(20)11-6-3-4-7-12(11)17(19)21/h3-9H,2,10H2,1H3.
What are the key properties of 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione?
2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione has a molecular weight of 315.76 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-propoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168516946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).