Molecule ID: 208910

IUPAC Name: 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

Description: The molecule is an enol ether that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a non-narcotic analgesic. It is a butenolide, a sulfone, an enol ether and a member of cyclopropanes.

SMILES: CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1

SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]

InChI: InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3

Molecular Properties:
- Polar Surface Area: 78.0 Ų
- LogP: 2.2