[4-[2-[2-(4-methoxy-3-phenylmethoxy-phenyl)ethylamino]-2-oxidanylidene-ethyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[2-[2-(4-methoxy-3-phenylmethoxy-phenyl)ethylamino]-2-oxidanylidene-ethyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[2-[2-(3-benzyloxy-4-methoxy-phenyl)ethylamino]-2-oxo-ethyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] ester IUPAC Name: [4-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[2-[2-(3-benzoxy-4-methoxy-phenyl)ethylamino]-2-keto-ethyl]phenyl] ester Formula: C31H31NO6S MolecularWeight: 545.64594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)CC(=O)NCCC3=CC(=C(C=C3)OC)OCC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)CC(=O)NCCC3=CC(=C(C=C3)OC)OCC4=CC=CC=C4

InChI

InChI=1S/C31H31NO6S/c1-23-8-15-28(16-9-23)39(34,35)38-27-13-10-24(11-14-27)21-31(33)32-19-18-25-12-17-29(36-2)30(20-25)37-22-26-6-4-3-5-7-26/h3-17,20H,18-19,21-22H2,1-2H3,(H,32,33)