4-[3-[3-tert-butyl-5-chloranyl-4-(dimethylamino)phenyl]-3-oxidanyl-prop-1-ynyl]benzoic acid

Systemtic Name: 4-[3-[3-tert-butyl-5-chloranyl-4-(dimethylamino)phenyl]-3-oxidanyl-prop-1-ynyl]benzoic acid Openeye Name: 4-[3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]-3-hydroxy-prop-1-ynyl]benzoic acid CAS Name: 4-[3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid IUPAC Name: 4-[3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid Traditional Name: 4-[3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]-3-hydroxy-prop-1-ynyl]benzoic acid Formula: C22H24ClNO3 MolecularWeight: 385.88386

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C(=CC(=C1)C(C#CC2=CC=C(C=C2)C(=O)O)O)Cl)N(C)C

Isomeric SMILES

CC(C)(C)C1=C(C(=CC(=C1)C(C#CC2=CC=C(C=C2)C(=O)O)O)Cl)N(C)C

InChI

InChI=1S/C22H24ClNO3/c1-22(2,3)17-12-16(13-18(23)20(17)24(4)5)19(25)11-8-14-6-9-15(10-7-14)21(26)27/h6-7,9-10,12-13,19,25H,1-5H3,(H,26,27)