2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C18H15NO4 — CID 16752650

IUPAC2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-11-2-4-12(5-3-11)8-9-19-16(20)14-7-6-13(18(22)23)10-15(14)17(19)21/h2-7,10H,8-9H2,1H3,(H,22,23)
InChIKeyOXJPLXDLZUEDMK-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 16752650) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID16752650
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-11-2-4-12(5-3-11)8-9-19-16(20)14-7-6-13(18(22)23)10-15(14)17(19)21/h2-7,10H,8-9H2,1H3,(H,22,23)
InChIKeyOXJPLXDLZUEDMK-UHFFFAOYSA-N
XLogP2.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.53
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
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
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindoline-5-carboxylic Acid
CID 25195297
2-(2,6-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 477697

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 16752650) is 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(CCN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is OXJPLXDLZUEDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-2-4-12(5-3-11)8-9-19-16(20)14-7-6-13(18(22)23)10-15(14)17(19)21/h2-7,10H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 16752650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).