2-(2,6-Diethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
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Basic information
- CAS
4162-67-8- Standard SMILES
CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)O)cc2C1=O- InChIKey
GTYJWAXDSFDPFA-UHFFFAOYSA-N- Molecular formula
- C19H17NO4
- Average molar mass
- 323.3 g/mol
- Monoisotopic mass
- 323.11575802
Names & identifiers
- Preferred name
- 2-(2,6-Diethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
- IUPAC
- 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
- English name
- 1-[4-(3,5-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
- Molecular formula
- C19H17NO4
- Molecular weight
- 323.34258
Names & synonyms
2-(2,6-diethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid100844-07-34162-67-8MFCD041137932-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid2-(2,6-Diethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid2-(26-Diethylphenyl)-13-dioxoisoindoline-5-carboxylic acid1H-isoindole-5-carboxylic acid, 2-(2,6-diethylphenyl)-2,3-dihydro-1,3-dioxo-2-(2,6-diethylphenyl)-1,3-dioxobenzo[c]azolidine-5-carboxylic acidDTXSID40961843ALBB-010651SBB016046
Show more names
1-[4-(3,5-dimethylphenoxy)ph3-pyrrolidinecarboxylic acid, 1-[4-(3,5-dimethylphenoxy)ph2-(2,6-diethylphenyl)-1,3-dioxo-isoindole-5-carboxylic acid2-(2,6-Diethylphenyl)-1,3-dioxo-5-isoindolinecarboxylic acid2-(2,6-diethylphenyl)-1,3-diketo-isoindoline-5-carboxylic acid1-[4-(3,5-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
AKOS000273246SB64773LS-03637ST50204444H25786F3682392-(2,6-diethylphenyl)-1,3-dioxo-isoindoline-5-carboxylic acid2-(2,6-diethylphenyl)-1,3-dioxoisoindoline-5-carboxylicacid
Database identifiers
- CAS
4162-67-8- PubChem CID
- 734428
- DTXSID
DTXSID40961843
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 519
Physicochemical properties
- form
- solid
- InChI
- 1S/C19H17NO4/c1-3-11-6-5-7-12(4-2)16(11)20-17(21)14-9-8-13(19(23)24)10-15(14)18(20)22/h5-10H,3-4H2,1-2H3,(H,23,24)
- InChIKey
- GTYJWAXDSFDPFA-UHFFFAOYSA-N
- SMILES
- N2(C(=O)c3c(ccc(c3)C(=O)O)C2=O)c1c(cccc1CC)CC
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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