2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

C19H18N2O3 — CID 110448104

IUPAC2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(OCCN2C(=O)c3c(C)cccc3C2C#N)cc1
InChIInChI=1S/C19H18N2O3/c1-13-4-3-5-16-17(12-20)21(19(22)18(13)16)10-11-24-15-8-6-14(23-2)7-9-15/h3-9,17H,10-11H2,1-2H3
InChIKeyVEDOYVLNVJJNFE-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile

2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448104) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448104
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc(OCCN2C(=O)c3c(C)cccc3C2C#N)cc1
InChIInChI=1S/C19H18N2O3/c1-13-4-3-5-16-17(12-20)21(19(22)18(13)16)10-11-24-15-8-6-14(23-2)7-9-15/h3-9,17H,10-11H2,1-2H3
InChIKeyVEDOYVLNVJJNFE-UHFFFAOYSA-N
XLogP3.10
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile 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-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448104) is 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc(OCCN2C(=O)c3c(C)cccc3C2C#N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is VEDOYVLNVJJNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-4-3-5-16-17(12-20)21(19(22)18(13)16)10-11-24-15-8-6-14(23-2)7-9-15/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile?
2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 322.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).