2-[[4-[3-(azepan-1-ylcarbonyl)-4-oxidanyl-phenoxy]-3-chloranyl-5-methyl-phenyl]amino]-2-oxidanylidene-ethanoic acid

Systemtic Name: 2-[[4-[3-(azepan-1-ylcarbonyl)-4-oxidanyl-phenoxy]-3-chloranyl-5-methyl-phenyl]amino]-2-oxidanylidene-ethanoic acid Openeye Name: 2-[4-[3-(azepane-1-carbonyl)-4-hydroxy-phenoxy]-3-chloro-5-methyl-anilino]-2-oxo-acetic acid CAS Name: 2-[4-[3-[1-azepanyl(oxo)methyl]-4-hydroxyphenoxy]-3-chloro-5-methylanilino]-2-oxoacetic acid IUPAC Name: 2-[4-[3-(azepane-1-carbonyl)-4-hydroxyphenoxy]-3-chloro-5-methylanilino]-2-oxoacetic acid Traditional Name: 2-[4-[3-(azepane-1-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=CC(=C(C=C2)O)C(=O)N3CCCCCC3)Cl)NC(=O)C(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(=O)N3CCCCCC3)Cl)NC(=O)C(=O)O

InChI

InChI=1S/C22H23ClN2O6/c1-13-10-14(24-20(27)22(29)30)11-17(23)19(13)31-15-6-7-18(26)16(12-15)21(28)25-8-4-2-3-5-9-25/h6-7,10-12,26H,2-5,8-9H2,1H3,(H,24,27)(H,29,30)