3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

C19H15NO6 — CID 5175451

IUPAC3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO6/c1-11(21)26-13-8-6-12(7-9-13)10-16(19(24)25)20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,16H,10H2,1H3,(H,24,25)
InChIKeyHUCSXSUSZNLBDK-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.90
Rot. Bonds5

About 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 5175451) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID5175451
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO6/c1-11(21)26-13-8-6-12(7-9-13)10-16(19(24)25)20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,16H,10H2,1H3,(H,24,25)
InChIKeyHUCSXSUSZNLBDK-UHFFFAOYSA-N
XLogP1.90
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic 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 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (CID 5175451) is 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is CC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is HUCSXSUSZNLBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-11(21)26-13-8-6-12(7-9-13)10-16(19(24)25)20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,16H,10H2,1H3,(H,24,25).
What are the key properties of 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 353.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 5175451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).