2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid

C16H13NO4 — CID 5309875

IUPAC2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCOc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIInChI=1S/C16H13NO4/c1-21-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16(19)20)14(10)15(17)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYQWCYYGWDGXWFA-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.55
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid

2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 5309875) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID5309875
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCOc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1
InChIInChI=1S/C16H13NO4/c1-21-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16(19)20)14(10)15(17)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYQWCYYGWDGXWFA-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid 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-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid (CID 5309875) is 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid is COc1ccc(N2Cc3cccc(C(=O)O)c3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is YQWCYYGWDGXWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16(19)20)14(10)15(17)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid?
2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 5309875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).