(E)-3-[(1Z)-3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinolin-6-yl]prop-2-enoic acid

Systemtic Name: (E)-3-[(1Z)-3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinolin-6-yl]prop-2-enoic acid Openeye Name: (E)-3-[(1Z)-3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinolin-6-yl]prop-2-enoic acid CAS Name: (E)-3-[(1Z)-3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinolin-6-yl]-2-propenoic acid IUPAC Name: (E)-3-[(1Z)-3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinolin-6-yl]prop-2-enoic acid Traditional Name: (E)-3-[(1Z)-3,3-dimethyl-1-phenacylidene-2,4-dihydroisoquinolin-6-yl]acrylic acid Formula: C22H21NO3 MolecularWeight: 347.40704

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(C=CC(=C2)C=CC(=O)O)C(=CC(=O)C3=CC=CC=C3)N1)C

Isomeric SMILES

CC1(CC2=C(C=CC(=C2)/C=C/C(=O)O)/C(=C/C(=O)C3=CC=CC=C3)/N1)C

InChI

InChI=1S/C22H21NO3/c1-22(2)14-17-12-15(9-11-21(25)26)8-10-18(17)19(23-22)13-20(24)16-6-4-3-5-7-16/h3-13,23H,14H2,1-2H3,(H,25,26)/b11-9+,19-13-