2-[4-[3-(1-oxidanylcyclohexyl)-1-oxidanylidene-isochromen-7-yl]but-3-ynyl]isoindole-1,3-dione

Systemtic Name: 2-[4-[3-(1-oxidanylcyclohexyl)-1-oxidanylidene-isochromen-7-yl]but-3-ynyl]isoindole-1,3-dione Openeye Name: 2-[4-[3-(1-hydroxycyclohexyl)-1-oxo-isochromen-7-yl]but-3-ynyl]isoindoline-1,3-dione CAS Name: 2-[4-[3-(1-hydroxycyclohexyl)-1-oxo-2-benzopyran-7-yl]but-3-ynyl]isoindole-1,3-dione IUPAC Name: 2-[4-[3-(1-hydroxycyclohexyl)-1-oxoisochromen-7-yl]but-3-ynyl]isoindole-1,3-dione Traditional Name: 2-[4-[3-(1-hydroxycyclohexyl)-1-keto-isochromen-7-yl]but-3-ynyl]isoindoline-1,3-quinone Formula: C27H23NO5 MolecularWeight: 441.47522

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C2=CC3=C(C=C(C=C3)C#CCCN4C(=O)C5=CC=CC=C5C4=O)C(=O)O2)O

Isomeric SMILES

C1CCC(CC1)(C2=CC3=C(C=C(C=C3)C#CCCN4C(=O)C5=CC=CC=C5C4=O)C(=O)O2)O

InChI

InChI=1S/C27H23NO5/c29-24-20-9-2-3-10-21(20)25(30)28(24)15-7-4-8-18-11-12-19-17-23(33-26(31)22(19)16-18)27(32)13-5-1-6-14-27/h2-3,9-12,16-17,32H,1,5-7,13-15H2