2-[[4-[2-(azepan-3-ylcarbonyl)-4-oxidanyl-phenoxy]-3-chloranyl-5-methyl-phenyl]amino]-2-oxidanylidene-ethanoic acid

Systemtic Name: 2-[[4-[2-(azepan-3-ylcarbonyl)-4-oxidanyl-phenoxy]-3-chloranyl-5-methyl-phenyl]amino]-2-oxidanylidene-ethanoic acid Openeye Name: 2-[4-[2-(azepane-3-carbonyl)-4-hydroxy-phenoxy]-3-chloro-5-methyl-anilino]-2-oxo-acetic acid CAS Name: 2-[4-[2-[3-azepanyl(oxo)methyl]-4-hydroxyphenoxy]-3-chloro-5-methylanilino]-2-oxoacetic acid IUPAC Name: 2-[4-[2-(azepane-3-carbonyl)-4-hydroxyphenoxy]-3-chloro-5-methylanilino]-2-oxoacetic acid Traditional Name: 2-[4-[2-(azepane-3-carbonyl)-4-hydroxy-phenoxy]-3-chloro-5-methyl-anilino]-2-keto-acetic acid Formula: C22H23ClN2O6 MolecularWeight: 446.88082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC2=C(C=C(C=C2)O)C(=O)C3CCCCNC3)Cl)NC(=O)C(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1OC2=C(C=C(C=C2)O)C(=O)C3CCCCNC3)Cl)NC(=O)C(=O)O

InChI

InChI=1S/C22H23ClN2O6/c1-12-8-14(25-21(28)22(29)30)9-17(23)20(12)31-18-6-5-15(26)10-16(18)19(27)13-4-2-3-7-24-11-13/h5-6,8-10,13,24,26H,2-4,7,11H2,1H3,(H,25,28)(H,29,30)