octan-2-yl 4-[4-[3-(4-dodecoxy-2-fluoranyl-phenyl)prop-2-ynoyloxy]phenyl]benzoate

Systemtic Name: octan-2-yl 4-[4-[3-(4-dodecoxy-2-fluoranyl-phenyl)prop-2-ynoyloxy]phenyl]benzoate Openeye Name: 1-methylheptyl 4-[4-[3-(4-dodecoxy-2-fluoro-phenyl)prop-2-ynoyloxy]phenyl]benzoate CAS Name: 4-[4-[3-(4-dodecoxy-2-fluorophenyl)-1-oxoprop-2-ynoxy]phenyl]benzoic acid octan-2-yl ester IUPAC Name: octan-2-yl 4-[4-[3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoate Traditional Name: 4-[4-[3-(2-fluoro-4-lauryloxy-phenyl)propioloyl]oxyphenyl]benzoic acid 1-methylheptyl ester Formula: C42H53FO5 MolecularWeight: 656.865623

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=CC(=C(C=C1)C#CC(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)OC(C)CCCCCC)F

Isomeric SMILES

CCCCCCCCCCCCOC1=CC(=C(C=C1)C#CC(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)OC(C)CCCCCC)F

InChI

InChI=1S/C42H53FO5/c1-4-6-8-10-11-12-13-14-15-17-31-46-39-29-25-36(40(43)32-39)26-30-41(44)48-38-27-23-35(24-28-38)34-19-21-37(22-20-34)42(45)47-33(3)18-16-9-7-5-2/h19-25,27-29,32-33H,4-18,31H2,1-3H3