2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C17H13NO5 — CID 867582

IUPAC2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-2-23-12-6-4-11(5-7-12)18-15(19)13-8-3-10(17(21)22)9-14(13)16(18)20/h3-9H,2H2,1H3,(H,21,22)
InChIKeyFZYOJDVYADHXGY-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.58
Rot. Bonds4

About 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 867582) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID867582
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-2-23-12-6-4-11(5-7-12)18-15(19)13-8-3-10(17(21)22)9-14(13)16(18)20/h3-9H,2H2,1H3,(H,21,22)
InChIKeyFZYOJDVYADHXGY-UHFFFAOYSA-N
XLogP2.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide_misc(2)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
N-(2,5-diethoxyphenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26662314
2-(4-ethoxyphenyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 27166980
N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119407220
2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide
CID 56508953
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 27659554
5-(3-aminopiperidine-1-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 119379822
2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55345651
2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid
CID 20854774
N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 31988277
2-(4-ethoxyphenyl)-1,3-dioxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]isoindole-5-carboxamide
CID 27741644

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 867582) is 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is CCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is FZYOJDVYADHXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-2-23-12-6-4-11(5-7-12)18-15(19)13-8-3-10(17(21)22)9-14(13)16(18)20/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 867582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).