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

C17H13NO4 — CID 734300

IUPAC1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C17H13NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22)
InChIKeyICDZUDIRGRAYIV-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.22
Rot. Bonds4

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

1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid (PubChem CID 734300) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid
PubChem CID734300
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C17H13NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22)
InChIKeyICDZUDIRGRAYIV-UHFFFAOYSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
Trimellitimide
CID 88439
2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid
CID 7013169
2-((1R)-1-carboxy-2-naphthalen-1-ylethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 16752640
4-carboxy-N-(carboxymethyl)phthalimide
CID 676833
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5308089
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindoline-5-carboxylic Acid
CID 25195297
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid (CID 734300) is 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid?
The InChIKey is ICDZUDIRGRAYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22).
What are the key properties of 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid?
1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 734300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).