6-(3-cyanophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]carbamoyl]quinoline-4-carboxylic acid

Systemtic Name: 6-(3-cyanophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]carbamoyl]quinoline-4-carboxylic acid Openeye Name: 6-(3-cyanophenyl)-2-[[(1S)-1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]carbamoyl]quinoline-4-carboxylic acid CAS Name: 6-(3-cyanophenyl)-2-[[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-oxomethyl]-4-quinolinecarboxylic acid IUPAC Name: 6-(3-cyanophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid Traditional Name: 6-(3-cyanophenyl)-2-[[(1S)-1-(4-hydroxybenzyl)-2-keto-2-methoxy-ethyl]carbamoyl]cinchoninic acid Formula: C28H21N3O6 MolecularWeight: 495.48284

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=NC3=C(C=C(C=C3)C4=CC=CC(=C4)C#N)C(=C2)C(=O)O

Isomeric SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=NC3=C(C=C(C=C3)C4=CC=CC(=C4)C#N)C(=C2)C(=O)O

InChI

InChI=1S/C28H21N3O6/c1-37-28(36)25(12-16-5-8-20(32)9-6-16)31-26(33)24-14-22(27(34)35)21-13-19(7-10-23(21)30-24)18-4-2-3-17(11-18)15-29/h2-11,13-14,25,32H,12H2,1H3,(H,31,33)(H,34,35)/t25-/m0/s1