ethyl 3-[(E)-5-[3-(1-adamantyl)-4-methoxy-phenyl]-1-oxidanylidene-pent-2-en-2-yl]benzoate

Systemtic Name: ethyl 3-[(E)-5-[3-(1-adamantyl)-4-methoxy-phenyl]-1-oxidanylidene-pent-2-en-2-yl]benzoate Openeye Name: ethyl 3-[(E)-4-[3-(1-adamantyl)-4-methoxy-phenyl]-1-formyl-but-1-enyl]benzoate CAS Name: 3-[(E)-5-[3-(1-adamantyl)-4-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoic acid ethyl ester IUPAC Name: ethyl 3-[(E)-5-[3-(1-adamantyl)-4-methoxyphenyl]-1-oxopent-2-en-2-yl]benzoate Traditional Name: 3-[(E)-4-[3-(1-adamantyl)-4-methoxy-phenyl]-1-formyl-but-1-enyl]benzoic acid ethyl ester Formula: C31H36O4 MolecularWeight: 472.61514

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC(=C1)C(=CCCC2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4)C=O

Isomeric SMILES

CCOC(=O)C1=CC=CC(=C1)/C(=C\CCC2=CC(=C(C=C2)OC)C34CC5CC(C3)CC(C5)C4)/C=O

InChI

InChI=1S/C31H36O4/c1-3-35-30(33)26-8-5-7-25(16-26)27(20-32)9-4-6-21-10-11-29(34-2)28(15-21)31-17-22-12-23(18-31)14-24(13-22)19-31/h5,7-11,15-16,20,22-24H,3-4,6,12-14,17-19H2,1-2H3/b27-9-