[(6-bromanylphenanthren-9-yl)-(1-butanoylpiperidin-2-yl)methyl] butanoate

Systemtic Name: [(6-bromanylphenanthren-9-yl)-(1-butanoylpiperidin-2-yl)methyl] butanoate Openeye Name: [(6-bromo-9-phenanthryl)-(1-butanoyl-2-piperidyl)methyl] butanoate CAS Name: butanoic acid [(6-bromo-9-phenanthrenyl)-[1-(1-oxobutyl)-2-piperidinyl]methyl] ester IUPAC Name: [(6-bromophenanthren-9-yl)-(1-butanoylpiperidin-2-yl)methyl] butanoate Traditional Name: butyric acid [(6-bromo-9-phenanthryl)-(1-butyryl-2-piperidyl)methyl] ester Formula: C28H32BrNO3 MolecularWeight: 510.46258

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCCCC1C(C2=CC3=CC=CC=C3C4=C2C=CC(=C4)Br)OC(=O)CCC

Isomeric SMILES

CCCC(=O)N1CCCCC1C(C2=CC3=CC=CC=C3C4=C2C=CC(=C4)Br)OC(=O)CCC

InChI

InChI=1S/C28H32BrNO3/c1-3-9-26(31)30-16-8-7-13-25(30)28(33-27(32)10-4-2)24-17-19-11-5-6-12-21(19)23-18-20(29)14-15-22(23)24/h5-6,11-12,14-15,17-18,25,28H,3-4,7-10,13,16H2,1-2H3