2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid

C17H15NO4 — CID 20854774

IUPAC2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCCOc1ccc(N2Cc3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H15NO4/c1-2-22-14-7-5-13(6-8-14)18-10-12-4-3-11(17(20)21)9-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyHBAUFRUMYZOKNN-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.94
Rot. Bonds4

About 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid

2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 20854774) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID20854774
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCCOc1ccc(N2Cc3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H15NO4/c1-2-22-14-7-5-13(6-8-14)18-10-12-4-3-11(17(20)21)9-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyHBAUFRUMYZOKNN-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
2-(4-ethoxyphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 20866828
6-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3H-isoindol-1-one
CID 18510842
4-amino-3-(4-ethoxyphenyl)benzoic acid
CID 82299861
2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one
CID 143544861
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 27659554
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
1-(4-ethoxyphenyl)-4-methylpiperazine-2,3-dione
CID 117026421
ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate
CID 173319566
7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 18510876
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937399

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid (CID 20854774) is 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid is CCOc1ccc(N2Cc3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is HBAUFRUMYZOKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-22-14-7-5-13(6-8-14)18-10-12-4-3-11(17(20)21)9-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid?
2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 20854774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).