4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid

C18H13NO6 — CID 831001

IUPAC4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CCO)C3=O)cc1
InChIInChI=1S/C18H13NO6/c20-8-7-19-16(22)13-6-5-12(9-14(13)17(19)23)15(21)10-1-3-11(4-2-10)18(24)25/h1-6,9,20H,7-8H2,(H,24,25)
InChIKeyXYSLEOKOXNJLPA-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.20
Rot. Bonds5

About 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid

4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid (PubChem CID 831001) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid
PubChem CID831001
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CCO)C3=O)cc1
InChIInChI=1S/C18H13NO6/c20-8-7-19-16(22)13-6-5-12(9-14(13)17(19)23)15(21)10-1-3-11(4-2-10)18(24)25/h1-6,9,20H,7-8H2,(H,24,25)
InChIKeyXYSLEOKOXNJLPA-UHFFFAOYSA-N
XLogP1.20
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid?
The IUPAC name of 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid (CID 831001) is 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid?
The canonical SMILES for 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(CCO)C3=O)cc1.
What is the InChIKey of 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid?
The InChIKey is XYSLEOKOXNJLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c20-8-7-19-16(22)13-6-5-12(9-14(13)17(19)23)15(21)10-1-3-11(4-2-10)18(24)25/h1-6,9,20H,7-8H2,(H,24,25).
What are the key properties of 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid?
4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid has a molecular weight of 339.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]benzoic acid is sourced from PubChem (CID 831001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).