2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one

C17H16ClNO2 — CID 5002944

IUPAC2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
SMILESCOC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-21-17-15-5-3-2-4-14(15)16(20)19(17)11-10-12-6-8-13(18)9-7-12/h2-9,17H,10-11H2,1H3
InChIKeyJAWBIEMUJUUWJK-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one

2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one (PubChem CID 5002944) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
PubChem CID5002944
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
SMILESCOC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-21-17-15-5-3-2-4-14(15)16(20)19(17)11-10-12-6-8-13(18)9-7-12/h2-9,17H,10-11H2,1H3
InChIKeyJAWBIEMUJUUWJK-UHFFFAOYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one 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-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one (CID 5002944) is 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one is COC1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
The InChIKey is JAWBIEMUJUUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-21-17-15-5-3-2-4-14(15)16(20)19(17)11-10-12-6-8-13(18)9-7-12/h2-9,17H,10-11H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one?
2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one has a molecular weight of 301.77 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 5002944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).