[2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] (E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] (E)-3-(5-bromo-2-methoxy-phenyl)prop-2-enoate CAS Name: (E)-3-(5-bromo-2-methoxyphenyl)-2-propenoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate Traditional Name: (E)-3-(5-bromo-2-methoxy-phenyl)acrylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H26BrNO4 MolecularWeight: 448.35014

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)C=CC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

COC1=C(C=C(C=C1)Br)/C=C/C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H26BrNO4/c1-27-19-4-3-18(23)9-17(19)2-5-21(26)28-13-20(25)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,9,14-16H,6-8,10-13H2,1H3,(H,24,25)/b5-2+