4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enoylamino]-2-oxidanyl-benzoic acid

Systemtic Name: 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enoylamino]-2-oxidanyl-benzoic acid Openeye Name: 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enoylamino]-2-hydroxy-benzoic acid CAS Name: 4-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-oxobut-2-enyl]amino]-2-hydroxybenzoic acid IUPAC Name: 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enoylamino]-2-hydroxybenzoic acid Traditional Name: 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enoylamino]-2-hydroxy-benzoic acid Formula: C20H19NO6 MolecularWeight: 369.36796

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=O)NC1=CC(=C(C=C1)C(=O)O)O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC(=CC(=O)NC1=CC(=C(C=C1)C(=O)O)O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H19NO6/c1-12(13-3-6-17-18(10-13)27-8-2-7-26-17)9-19(23)21-14-4-5-15(20(24)25)16(22)11-14/h3-6,9-11,22H,2,7-8H2,1H3,(H,21,23)(H,24,25)