but-2-ynedioic acid; 1-[3-(2,4-dimethylphenoxy)-1-oxidanyl-propyl]-4-pyridin-4-yl-piperidin-4-ol

Systemtic Name: but-2-ynedioic acid; 1-[3-(2,4-dimethylphenoxy)-1-oxidanyl-propyl]-4-pyridin-4-yl-piperidin-4-ol Openeye Name: but-2-ynedioic acid; 1-[3-(2,4-dimethylphenoxy)-1-hydroxy-propyl]-4-(4-pyridyl)piperidin-4-ol CAS Name: 2-butynedioic acid; 1-[3-(2,4-dimethylphenoxy)-1-hydroxypropyl]-4-pyridin-4-yl-4-piperidinol IUPAC Name: but-2-ynedioic acid; 1-[3-(2,4-dimethylphenoxy)-1-hydroxypropyl]-4-pyridin-4-ylpiperidin-4-ol Traditional Name: but-2-ynedioic acid; 1-[3-(2,4-dimethylphenoxy)-1-hydroxy-propyl]-4-(4-pyridyl)piperidin-4-ol Formula: C25H30N2O7 MolecularWeight: 470.5149

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OCCC(N2CCC(CC2)(C3=CC=NC=C3)O)O)C.C(#CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)OCCC(N2CCC(CC2)(C3=CC=NC=C3)O)O)C.C(#CC(=O)O)C(=O)O

InChI

InChI=1S/C21H28N2O3.C4H2O4/c1-16-3-4-19(17(2)15-16)26-14-7-20(24)23-12-8-21(25,9-13-23)18-5-10-22-11-6-18;5-3(6)1-2-4(7)8/h3-6,10-11,15,20,24-25H,7-9,12-14H2,1-2H3;(H,5,6)(H,7,8)