4-[(E)-3-[4-(1-adamantyl)-3-methoxy-phenyl]-3-oxidanylidene-prop-1-enyl]benzoic acid

Systemtic Name: 4-[(E)-3-[4-(1-adamantyl)-3-methoxy-phenyl]-3-oxidanylidene-prop-1-enyl]benzoic acid Openeye Name: 4-[(E)-3-[4-(1-adamantyl)-3-methoxy-phenyl]-3-oxo-prop-1-enyl]benzoic acid CAS Name: 4-[(E)-3-[4-(1-adamantyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzoic acid IUPAC Name: 4-[(E)-3-[4-(1-adamantyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzoic acid Traditional Name: 4-[(E)-3-[4-(1-adamantyl)-3-methoxy-phenyl]-3-keto-prop-1-enyl]benzoic acid Formula: C27H28O4 MolecularWeight: 416.50882

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=O)C=CC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=CC(=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H28O4/c1-31-25-13-22(24(28)9-4-17-2-5-21(6-3-17)26(29)30)7-8-23(25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-9,13,18-20H,10-12,14-16H2,1H3,(H,29,30)/b9-4+