3-oxidanylpropyl 4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoate; propane-1,3-diol

Systemtic Name: 3-oxidanylpropyl 4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoate; propane-1,3-diol Openeye Name: 3-hydroxypropyl 4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoate; propane-1,3-diol CAS Name: 4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoic acid 3-hydroxypropyl ester; propane-1,3-diol IUPAC Name: 3-hydroxypropyl 4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoate; propane-1,3-diol Traditional Name: 4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoic acid 3-hydroxypropyl ester; propane-1,3-diol Formula: C32H46ClNO5 MolecularWeight: 560.16434

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C#CCCCCCCCCCCCNC2=CC=C(C=C2)C(=O)OCCCO)Cl.C(CO)CO

Isomeric SMILES

C1=CC(=CC=C1C#CCCCCCCCCCCCNC2=CC=C(C=C2)C(=O)OCCCO)Cl.C(CO)CO

InChI

InChI=1S/C29H38ClNO3.C3H8O2/c30-27-18-14-25(15-19-27)13-10-8-6-4-2-1-3-5-7-9-11-22-31-28-20-16-26(17-21-28)29(33)34-24-12-23-32;4-2-1-3-5/h14-21,31-32H,1-9,11-12,22-24H2;4-5H,1-3H2