calcium 4-[4-[2,4-bis(fluoranyl)phenyl]phenyl]-2-methyl-4-oxidanylidene-butanoate

Systemtic Name: calcium 4-[4-[2,4-bis(fluoranyl)phenyl]phenyl]-2-methyl-4-oxidanylidene-butanoate Openeye Name: calcium 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxo-butanoate CAS Name: calcium 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate IUPAC Name: calcium 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate Traditional Name: calcium 4-[4-(2,4-difluorophenyl)phenyl]-4-keto-2-methyl-butyrate Formula: C34H26CaF4O6 MolecularWeight: 646.638253

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)[O-].CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)[O-].[Ca+2]

Isomeric SMILES

CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)[O-].CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C17H14F2O3.Ca/c2*1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19;/h2*2-7,9-10H,8H2,1H3,(H,21,22);/q;;+2/p-2