3-ethyl-4-[3-fluoranyl-4-[2-[[(1S,2R)-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]amino]ethoxy]phenyl]benzoic acid

Systemtic Name: 3-ethyl-4-[3-fluoranyl-4-[2-[[(1S,2R)-1-(4-hydroxyphenyl)-1-oxidanyl-propan-2-yl]amino]ethoxy]phenyl]benzoic acid Openeye Name: 3-ethyl-4-[3-fluoro-4-[2-[[(1R,2S)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethoxy]phenyl]benzoic acid CAS Name: 3-ethyl-4-[3-fluoro-4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]benzoic acid IUPAC Name: 3-ethyl-4-[3-fluoro-4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]benzoic acid Traditional Name: 3-ethyl-4-[3-fluoro-4-[2-[[(1R,2S)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethoxy]phenyl]benzoic acid Formula: C26H28FNO5 MolecularWeight: 453.502623

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)C(=O)O)C2=CC(=C(C=C2)OCCNC(C)C(C3=CC=C(C=C3)O)O)F

Isomeric SMILES

CCC1=C(C=CC(=C1)C(=O)O)C2=CC(=C(C=C2)OCCN[C@H](C)[C@H](C3=CC=C(C=C3)O)O)F

InChI

InChI=1S/C26H28FNO5/c1-3-17-14-20(26(31)32)6-10-22(17)19-7-11-24(23(27)15-19)33-13-12-28-16(2)25(30)18-4-8-21(29)9-5-18/h4-11,14-16,25,28-30H,3,12-13H2,1-2H3,(H,31,32)/t16-,25-/m1/s1