2-(4-butyl-2-oxidanyl-phenyl)carbonylbenzoic acid; propan-2-amine

Systemtic Name: 2-(4-butyl-2-oxidanyl-phenyl)carbonylbenzoic acid; propan-2-amine Openeye Name: 2-(4-butyl-2-hydroxy-benzoyl)benzoic acid; propan-2-amine CAS Name: 2-[(4-butyl-2-hydroxyphenyl)-oxomethyl]benzoic acid; 2-propanamine IUPAC Name: 2-(4-butyl-2-hydroxybenzoyl)benzoic acid; propan-2-amine Traditional Name: 2-(4-butyl-2-hydroxy-benzoyl)benzoic acid; isopropylamine Formula: C21H27NO4 MolecularWeight: 357.44338

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O.CC(C)N

Isomeric SMILES

CCCCC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O.CC(C)N

InChI

InChI=1S/C18H18O4.C3H9N/c1-2-3-6-12-9-10-15(16(19)11-12)17(20)13-7-4-5-8-14(13)18(21)22;1-3(2)4/h4-5,7-11,19H,2-3,6H2,1H3,(H,21,22);3H,4H2,1-2H3