4-[3,5-bis(bromanyl)-4-methoxy-phenyl]-6,7-diethoxy-1-oxidanylidene-isochromene-3-carboxylic acid

Systemtic Name: 4-[3,5-bis(bromanyl)-4-methoxy-phenyl]-6,7-diethoxy-1-oxidanylidene-isochromene-3-carboxylic acid Openeye Name: 4-(3,5-dibromo-4-methoxy-phenyl)-6,7-diethoxy-1-oxo-isochromene-3-carboxylic acid CAS Name: 4-(3,5-dibromo-4-methoxyphenyl)-6,7-diethoxy-1-oxo-2-benzopyran-3-carboxylic acid IUPAC Name: 4-(3,5-dibromo-4-methoxyphenyl)-6,7-diethoxy-1-oxoisochromene-3-carboxylic acid Traditional Name: 4-(3,5-dibromo-4-methoxy-phenyl)-6,7-diethoxy-1-keto-isochromene-3-carboxylic acid Formula: C21H18Br2O7 MolecularWeight: 542.17142

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)C(=C(OC2=O)C(=O)O)C3=CC(=C(C(=C3)Br)OC)Br)OCC

Isomeric SMILES

CCOC1=C(C=C2C(=C1)C(=C(OC2=O)C(=O)O)C3=CC(=C(C(=C3)Br)OC)Br)OCC

InChI

InChI=1S/C21H18Br2O7/c1-4-28-15-8-11-12(9-16(15)29-5-2)21(26)30-19(20(24)25)17(11)10-6-13(22)18(27-3)14(23)7-10/h6-9H,4-5H2,1-3H3,(H,24,25)