ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate

C20H21NO3 — CID 15470128

IUPACethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H21NO3/c1-3-17(20(23)24-4-2)14-9-11-16(12-10-14)21-13-15-7-5-6-8-18(15)19(21)22/h5-12,17H,3-4,13H2,1-2H3
InChIKeyLPWNJGMVZBLMCW-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.90
Rot. Bonds5

About ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate

ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate (PubChem CID 15470128) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate
PubChem CID15470128
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H21NO3/c1-3-17(20(23)24-4-2)14-9-11-16(12-10-14)21-13-15-7-5-6-8-18(15)19(21)22/h5-12,17H,3-4,13H2,1-2H3
InChIKeyLPWNJGMVZBLMCW-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate 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 ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
The IUPAC name of ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate (CID 15470128) is ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
The canonical SMILES for ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate is CCOC(=O)C(CC)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
The InChIKey is LPWNJGMVZBLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-17(20(23)24-4-2)14-9-11-16(12-10-14)21-13-15-7-5-6-8-18(15)19(21)22/h5-12,17H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate?
ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate has a molecular weight of 323.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoate is sourced from PubChem (CID 15470128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).