4-[(E)-2-[5-(methoxymethyl)-5-propyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethenyl]benzoic acid

Systemtic Name: 4-[(E)-2-[5-(methoxymethyl)-5-propyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethenyl]benzoic acid Openeye Name: 4-[(E)-2-[5-(methoxymethyl)-5-propyl-3,4-dihydro-2H-1-benzothiepin-8-yl]vinyl]benzoic acid CAS Name: 4-[(E)-2-[5-(methoxymethyl)-5-propyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethenyl]benzoic acid IUPAC Name: 4-[(E)-2-[5-(methoxymethyl)-5-propyl-3,4-dihydro-2H-1-benzothiepin-8-yl]ethenyl]benzoic acid Traditional Name: 4-[(E)-2-[5-(methoxymethyl)-5-propyl-3,4-dihydro-2H-1-benzothiepin-8-yl]vinyl]benzoic acid Formula: C24H28O3S MolecularWeight: 396.54232

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1(CCCSC2=C1C=CC(=C2)C=CC3=CC=C(C=C3)C(=O)O)COC

Isomeric SMILES

CCCC1(CCCSC2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)COC

InChI

InChI=1S/C24H28O3S/c1-3-13-24(17-27-2)14-4-15-28-22-16-19(9-12-21(22)24)6-5-18-7-10-20(11-8-18)23(25)26/h5-12,16H,3-4,13-15,17H2,1-2H3,(H,25,26)/b6-5+