1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid

C24H15NO7 — CID 570285

IUPAC1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(=O)c3ccccc3)cc1)C2=O
InChIInChI=1S/C24H15NO7/c26-20(14-4-2-1-3-5-14)13-32-24(31)15-6-9-17(10-7-15)25-21(27)18-11-8-16(23(29)30)12-19(18)22(25)28/h1-12H,13H2,(H,29,30)
InChIKeyRQEMPLKVXLHJAT-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.23
Rot. Bonds6

About 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid

1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid (PubChem CID 570285) has the molecular formula C24H15NO7 and a molecular weight of 429.38 g/mol. Its IUPAC name is 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid
PubChem CID570285
Molecular FormulaC24H15NO7
Molecular Weight429.38 g/mol
Exact Mass429.08
IUPAC Name1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(=O)c3ccccc3)cc1)C2=O
InChIInChI=1S/C24H15NO7/c26-20(14-4-2-1-3-5-14)13-32-24(31)15-6-9-17(10-7-15)25-21(27)18-11-8-16(23(29)30)12-19(18)22(25)28/h1-12H,13H2,(H,29,30)
InChIKeyRQEMPLKVXLHJAT-UHFFFAOYSA-N
XLogP3.23
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid (CID 570285) is 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(=O)c3ccccc3)cc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
The InChIKey is RQEMPLKVXLHJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO7/c26-20(14-4-2-1-3-5-14)13-32-24(31)15-6-9-17(10-7-15)25-21(27)18-11-8-16(23(29)30)12-19(18)22(25)28/h1-12H,13H2,(H,29,30).
What are the key properties of 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid has a molecular weight of 429.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(4-phenacyloxycarbonylphenyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 570285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).