2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)acryloyl]-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C27H22ClNO8 MolecularWeight: 523.91848

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C=CC(=O)N(CC3=CC4=C(C=C3Cl)OCO4)C(CC5=CC=C(C=C5)O)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)N(CC3=CC4=C(C=C3Cl)OCO4)C(CC5=CC=C(C=C5)O)C(=O)O

InChI

InChI=1S/C27H22ClNO8/c28-20-12-25-24(36-15-37-25)11-18(20)13-29(21(27(32)33)9-16-1-5-19(30)6-2-16)26(31)8-4-17-3-7-22-23(10-17)35-14-34-22/h1-8,10-12,21,30H,9,13-15H2,(H,32,33)/b8-4+