ethyl 4-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]-2-fluoranyl-benzoate

Systemtic Name: ethyl 4-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]-2-fluoranyl-benzoate Openeye Name: ethyl 4-[2-[2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]-2-fluoro-benzoate CAS Name: 4-[2-[2,2-dimethyl-4-(4-methylphenyl)-1-benzothiopyran-6-yl]ethynyl]-2-fluorobenzoic acid ethyl ester IUPAC Name: ethyl 4-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]-2-fluorobenzoate Traditional Name: 4-[2-[2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]-2-fluoro-benzoic acid ethyl ester Formula: C29H25FO2S MolecularWeight: 456.571003

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(C=C1)C#CC2=CC3=C(C=C2)SC(C=C3C4=CC=C(C=C4)C)(C)C)F

Isomeric SMILES

CCOC(=O)C1=C(C=C(C=C1)C#CC2=CC3=C(C=C2)SC(C=C3C4=CC=C(C=C4)C)(C)C)F

InChI

InChI=1S/C29H25FO2S/c1-5-32-28(31)23-14-10-21(17-26(23)30)9-8-20-11-15-27-24(16-20)25(18-29(3,4)33-27)22-12-6-19(2)7-13-22/h6-7,10-18H,5H2,1-4H3