2-[[5-[(E)-3-(3-ethoxy-4-oxidanyl-phenyl)prop-2-enoyl]-2-methoxy-phenyl]methylsulfanyl]ethanoic acid

Systemtic Name: 2-[[5-[(E)-3-(3-ethoxy-4-oxidanyl-phenyl)prop-2-enoyl]-2-methoxy-phenyl]methylsulfanyl]ethanoic acid Openeye Name: 2-[[5-[(E)-3-(3-ethoxy-4-hydroxy-phenyl)prop-2-enoyl]-2-methoxy-phenyl]methylsulfanyl]acetic acid CAS Name: 2-[[5-[(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-oxoprop-2-enyl]-2-methoxyphenyl]methylthio]acetic acid IUPAC Name: 2-[[5-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid Traditional Name: 2-[[5-[(E)-3-(3-ethoxy-4-hydroxy-phenyl)acryloyl]-2-methoxy-benzyl]thio]acetic acid Formula: C21H22O6S MolecularWeight: 402.46078

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C=CC(=O)C2=CC(=C(C=C2)OC)CSCC(=O)O)O

Isomeric SMILES

CCOC1=C(C=CC(=C1)/C=C/C(=O)C2=CC(=C(C=C2)OC)CSCC(=O)O)O

InChI

InChI=1S/C21H22O6S/c1-3-27-20-10-14(5-8-18(20)23)4-7-17(22)15-6-9-19(26-2)16(11-15)12-28-13-21(24)25/h4-11,23H,3,12-13H2,1-2H3,(H,24,25)/b7-4+