70247941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 21 6 8 7 19 16 22 38 22 7 12 10 11 23 24 10 13 16 25 14 15 13 26 27 17 28 18 29 21 20 30 20 31 22 32 33 34 35 36 37 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 5.4641 7.1962 9.7942 8.9282 7.1962 6.3301 7.1962 4.5981 8.0622 8.0622 3.732 6.3301 7.1962 3.732 2.866 8.9282 2.866 2 8.0622 2 8.9282 8.0622 4.1996 4.9966 8.5991 5.7932 7.1962 4.269 2.866 2.866 1.4631 8.2742 8.6728 1.4631 8.3082 8.9282 9.5482 8.9282 -0.31 0.69 -1.81 2.69 2.69 -0.81 -0.31 -0.81 -1.81 -0.81 -0.31 -1.81 -2.31 0.69 -0.81 -2.31 1.19 -0.31 1.19 0.69 -3.31 2.19 -1.285 -1.285 -0.5 -2.12 -2.93 1 -1.43 1.81 -0.62 0.6074 1.2977 1 -3.31 -3.93 -3.31 3.31 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 9 9 11 11 12 14 15 17 18 7 12 10 10 13 14 15 13 17 18 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 375 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208020208002420000888014688C80D263284351E823922A4C0110BA9878ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-benzyloxy-phenoxy)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-phenylmethoxyphenoxy)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-phenylmethoxyphenoxy)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-phenylmethoxyphenoxy)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-ethanoyl-2-phenylmethoxy-phenoxy)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-benzoxy-phenoxy)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16O5/c1-12(18)14-7-8-15(16(9-14)22-11-17(19)20)21-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WFXSOPKLHCNORH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.09977361 22 0 0 0 0 0 0 0 1 -1