4-[2-[[(2-oxidanyl-2-pyridin-3-yl-ethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-3-propoxy-benzoic acid

Systemtic Name: 4-[2-[[(2-oxidanyl-2-pyridin-3-yl-ethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-3-propoxy-benzoic acid Openeye Name: 4-[2-[[[2-hydroxy-2-(3-pyridyl)ethyl]amino]methyl]chroman-6-yl]-3-propoxy-benzoic acid CAS Name: 4-[2-[[[2-hydroxy-2-(3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-1-benzopyran-6-yl]-3-propoxybenzoic acid IUPAC Name: 4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-3-propoxybenzoic acid Traditional Name: 4-[2-[[[2-hydroxy-2-(3-pyridyl)ethyl]amino]methyl]chroman-6-yl]-3-propoxy-benzoic acid Formula: C27H30N2O5 MolecularWeight: 462.5375

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=CC(=C1)C(=O)O)C2=CC3=C(C=C2)OC(CC3)CNCC(C4=CN=CC=C4)O

Isomeric SMILES

CCCOC1=C(C=CC(=C1)C(=O)O)C2=CC3=C(C=C2)OC(CC3)CNCC(C4=CN=CC=C4)O

InChI

InChI=1S/C27H30N2O5/c1-2-12-33-26-14-20(27(31)32)6-9-23(26)18-7-10-25-19(13-18)5-8-22(34-25)16-29-17-24(30)21-4-3-11-28-15-21/h3-4,6-7,9-11,13-15,22,24,29-30H,2,5,8,12,16-17H2,1H3,(H,31,32)