4-[6,7-dimethoxy-4-(4-oxidanylbut-1-ynyl)-1-oxidanylidene-isochromen-3-yl]benzenecarbonitrile

Systemtic Name: 4-[6,7-dimethoxy-4-(4-oxidanylbut-1-ynyl)-1-oxidanylidene-isochromen-3-yl]benzenecarbonitrile Openeye Name: 4-[4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-1-oxo-isochromen-3-yl]benzonitrile CAS Name: 4-[4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-1-oxo-2-benzopyran-3-yl]benzonitrile IUPAC Name: 4-[4-(4-hydroxybut-1-ynyl)-6,7-dimethoxy-1-oxoisochromen-3-yl]benzonitrile Traditional Name: 4-[4-(4-hydroxybut-1-ynyl)-1-keto-6,7-dimethoxy-isochromen-3-yl]benzonitrile Formula: C22H17NO5 MolecularWeight: 375.37408

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=C(OC2=O)C3=CC=C(C=C3)C#N)C#CCCO)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=C(OC2=O)C3=CC=C(C=C3)C#N)C#CCCO)OC

InChI

InChI=1S/C22H17NO5/c1-26-19-11-17-16(5-3-4-10-24)21(15-8-6-14(13-23)7-9-15)28-22(25)18(17)12-20(19)27-2/h6-9,11-12,24H,4,10H2,1-2H3