2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

C17H15NO3 — CID 3718

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IUPAC2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyRJMIEHBSYVWVIN-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.04
Rot. Bonds3

About 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (PubChem CID 3718) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
PubChem CID3718
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyRJMIEHBSYVWVIN-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Indobufen
CID 107641
2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 784235
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
2,3-dihydro-3-hydroxy-2-phenyl-1H-isoindol-1-one
CID 86670
(-)-Indoprofen
CID 93283
Cay10583
CID 51529932
2-(4-Methylphenyl)isoindolin-1-one
CID 2836108
3-Hydroxy-2-(2-methylphenyl)isoindolin-1-one
CID 20854937
(S)-Indoprofen
CID 68700
2'-{[Methyl(phenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 877229
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (CID 3718) is 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The InChIKey is RJMIEHBSYVWVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 3718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).