[5,7,8-trimethyl-1,4-bis(oxidanylidene)-2-prop-2-enyl-phenanthren-3-yl] 4-bromanylbenzoate

Systemtic Name: [5,7,8-trimethyl-1,4-bis(oxidanylidene)-2-prop-2-enyl-phenanthren-3-yl] 4-bromanylbenzoate Openeye Name: (2-allyl-5,7,8-trimethyl-1,4-dioxo-3-phenanthryl) 4-bromobenzoate CAS Name: 4-bromobenzoic acid (5,7,8-trimethyl-1,4-dioxo-2-prop-2-enyl-3-phenanthrenyl) ester IUPAC Name: (5,7,8-trimethyl-1,4-dioxo-2-prop-2-enylphenanthren-3-yl) 4-bromobenzoate Traditional Name: 4-bromobenzoic acid (2-allyl-1,4-diketo-5,7,8-trimethyl-3-phenanthryl) ester Formula: C27H21BrO4 MolecularWeight: 489.35724

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C2=C1C3=C(C=C2)C(=O)C(=C(C3=O)OC(=O)C4=CC=C(C=C4)Br)CC=C)C)C

Isomeric SMILES

CC1=CC(=C(C2=C1C3=C(C=C2)C(=O)C(=C(C3=O)OC(=O)C4=CC=C(C=C4)Br)CC=C)C)C

InChI

InChI=1S/C27H21BrO4/c1-5-6-21-24(29)20-12-11-19-16(4)14(2)13-15(3)22(19)23(20)25(30)26(21)32-27(31)17-7-9-18(28)10-8-17/h5,7-13H,1,6H2,2-4H3