2-[[3-(1-adamantyl)-4-methoxy-phenyl]methyl]-4-iodanyl-3-[(E)-prop-1-enoxy]benzoic acid

Systemtic Name: 2-[[3-(1-adamantyl)-4-methoxy-phenyl]methyl]-4-iodanyl-3-[(E)-prop-1-enoxy]benzoic acid Openeye Name: 2-[[3-(1-adamantyl)-4-methoxy-phenyl]methyl]-4-iodo-3-[(E)-prop-1-enoxy]benzoic acid CAS Name: 2-[[3-(1-adamantyl)-4-methoxyphenyl]methyl]-4-iodo-3-[(E)-prop-1-enoxy]benzoic acid IUPAC Name: 2-[[3-(1-adamantyl)-4-methoxyphenyl]methyl]-4-iodo-3-[(E)-prop-1-enoxy]benzoic acid Traditional Name: 2-[3-(1-adamantyl)-4-methoxy-benzyl]-4-iodo-3-[(E)-prop-1-enoxy]benzoic acid Formula: C28H31IO4 MolecularWeight: 558.44781

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC=COC1=C(C=CC(=C1CC2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4)C(=O)O)I

Isomeric SMILES

C/C=C/OC1=C(C=CC(=C1CC2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4)C(=O)O)I

InChI

InChI=1S/C28H31IO4/c1-3-8-33-26-22(21(27(30)31)5-6-24(26)29)12-17-4-7-25(32-2)23(13-17)28-14-18-9-19(15-28)11-20(10-18)16-28/h3-8,13,18-20H,9-12,14-16H2,1-2H3,(H,30,31)/b8-3+