Molecular Identity
58560-75-1
2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID: 3672
Ibuprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a geroprotector, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a xenobiotic, a radical scavenger, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an environmental contaminant and a drug allergen. It is functionally related to a propionic acid. It is a conjugate acid of an ibuprofen(1-).
2D Structure
Properties
C13H18O2
Molecular Formula
206.28
Molecular Weight
g/mol
206.1307
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
37.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
203
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
58560-75-1RefChem:6648IBUPROFEN, (+-)-ibuprofen15687-27-12-(4-Isobutylphenyl)propanoic acidMotrinBrufenAdvilNurofenBuburoneMediprenDolgitLiptanNuprin
Data from PubChem (NCBI)
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