4-{2-[2-(Tert-butyl)-5-methylphenoxy]acetylamino}benzoic acid
Basic information
- CAS
304890-82-2- Standard SMILES
Cc1ccc(C(C)(C)C)c(OCC(=O)Nc2ccc(C(=O)O)cc2)c1- InChIKey
YLVWPINLMKSMQG-UHFFFAOYSA-N- Molecular formula
- C20H23NO4
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.16270821
Names & identifiers
- Preferred name
- 4-{2-[2-(Tert-butyl)-5-methylphenoxy]acetylamino}benzoic acid
- IUPAC
- 4-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]benzoic acid
- English name
- 4-(((2-tert-Butyl-5-methylphenoxy)acetyl)amino)benzoic acid
- Molecular formula
- C20H23NO4
- Molecular weight
- 341.4
Names & synonyms
CBMicro_0329524-{[(2-tert-butyl-5-methylphenoxy)acetyl]amino}benzoic acid4-{2-[2-(tert-butyl)-5-methylphenoxy]acetylamino}benzoic acid4-(((2-TERT-BUTYL-5-METHYLPHENOXY)ACETYL)AMINO)BENZOIC ACIDOprea1_367969Oprea1_825100SBB043413AKOS000273870BIM-0032881.P001EU-0003449ST504477054-[2-(2-TERT-BUTYL-5-METHYLPHENOXY)ACETAMIDO]BENZOIC ACID
Show more names
Benzoic acid, 4-[[2-[2-(1,1-dimethylethyl)-5-methylphenoxy]acetyl]amino]-
Database identifiers
- CAS
304890-82-2- PubChem CID
- 725941
- EC Number
- 144-657-2
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 463
Physicochemical properties
- Boiling point
- 580.888 · 580.888±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.192 · 1.192±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.258 · 4.258±0.10(predicted)
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Compound notes
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