Molecular Identity
rofecoxib
3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
PubChem CID: 5090
Rofecoxib is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, an analgesic and a cyclooxygenase 2 inhibitor. It is a sulfone and a butenolide.
2D Structure
Properties
C17H14O4S
Molecular Formula
314.40
Molecular Weight
g/mol
314.0613
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
68.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
556
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
rofecoxib162011-90-7VioxxCeoxx4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-oneMK 966MK-9664-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-oneVioxx Dolor4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanoneMK-0966MK0966rofecoxibumTRM-2010QTW8Z7MCR
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to rofecoxib
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