(3S)-2-[2-(3,5-dimethylphenoxy)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-2-[2-(3,5-dimethylphenoxy)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[2-(3,5-dimethylphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[2-(3,5-dimethylphenoxy)-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[2-(3,5-dimethylphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[2-(3,5-dimethylphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C20H21NO4 MolecularWeight: 339.38504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OCC(=O)N2CC3=CC=CC=C3CC2C(=O)O)C

Isomeric SMILES

CC1=CC(=CC(=C1)OCC(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)C

InChI

InChI=1S/C20H21NO4/c1-13-7-14(2)9-17(8-13)25-12-19(22)21-11-16-6-4-3-5-15(16)10-18(21)20(23)24/h3-9,18H,10-12H2,1-2H3,(H,23,24)/t18-/m0/s1