Basic information
- CAS
62971-07-7- Standard SMILES
CC(C(=O)O)c1ccc(N2CC3=C(CC=CC3)C2=O)cc1- InChIKey
SUWQAGBEBHRDQT-UHFFFAOYSA-N- Molecular formula
- C17H17NO3
- Average molar mass
- 283.32 g/mol
- Monoisotopic mass
- 283.1208434
Names & identifiers
- Preferred name
- Benzeneacetic acid, alpha-methyl-4-(1,3,4,7-tetrahydro-1-oxo-2H-isoindol-2-yl)-
- IUPAC
- 2-[4-(3-oxo-4,7-dihydro-1H-isoindol-2-yl)phenyl]propanoic acid
Names & synonyms
alpha-(4-(1-Oxo-4,7-dihydro-2-isoindolinyl)phenyl)propionic acid62971-07-7alpha-Methyl-4-(1,3,4,7-tetrahydro-1-oxo-2H-isoindol-2-yl)benzeneacetic acidBenzeneacetic acid, alpha-methyl-4-(1,3,4,7-tetrahydro-1-oxo-2H-isoindol-2-yl)-alpha-[4-(1-oxo-4,7-dihydro-2-isoindolinyl)phenyl]propionic acidRefChem:324300SCHEMBL10113941DTXSID90978845SUWQAGBEBHRDQT-UHFFFAOYSA-N2-[4-(1-Oxo-1,3,4,7-tetrahydro-2H-isoindol-2-yl)phenyl]propanoic acid
Database identifiers
- CAS
62971-07-7- PubChem CID
- 3047153
- DTXSID
DTXSID90978845
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 512
Related reactions
2 records
Compound notes
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