3-[5-[3-(3-bromophenyl)prop-2-ynyl]-6-oxidanylidene-cyclohexa-1,3-dien-1-yl]-2-propan-2-yloxy-propanoic acid

Systemtic Name: 3-[5-[3-(3-bromophenyl)prop-2-ynyl]-6-oxidanylidene-cyclohexa-1,3-dien-1-yl]-2-propan-2-yloxy-propanoic acid Openeye Name: 3-[5-[3-(3-bromophenyl)prop-2-ynyl]-6-oxo-cyclohexa-1,3-dien-1-yl]-2-isopropoxy-propanoic acid CAS Name: 3-[5-[3-(3-bromophenyl)prop-2-ynyl]-6-oxo-1-cyclohexa-1,3-dienyl]-2-propan-2-yloxypropanoic acid IUPAC Name: 3-[5-[3-(3-bromophenyl)prop-2-ynyl]-6-oxocyclohexa-1,3-dien-1-yl]-2-propan-2-yloxypropanoic acid Traditional Name: 3-[5-[3-(3-bromophenyl)prop-2-ynyl]-6-keto-cyclohexa-1,3-dien-1-yl]-2-isopropoxy-propionic acid Formula: C21H21BrO4 MolecularWeight: 417.29304

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(CC1=CC=CC(C1=O)CC#CC2=CC(=CC=C2)Br)C(=O)O

Isomeric SMILES

CC(C)OC(CC1=CC=CC(C1=O)CC#CC2=CC(=CC=C2)Br)C(=O)O

InChI

InChI=1S/C21H21BrO4/c1-14(2)26-19(21(24)25)13-17-10-5-9-16(20(17)23)8-3-6-15-7-4-11-18(22)12-15/h4-5,7,9-12,14,16,19H,8,13H2,1-2H3,(H,24,25)