70362406 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 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 20 20 21 22 22 22 7 8 18 22 10 19 38 18 9 10 12 15 18 23 9 13 24 11 16 17 14 25 14 26 30 27 28 29 19 31 20 32 21 21 33 34 35 36 37 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 1 15 18 23 3 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 3.732 2.866 4.5981 8.9282 2 5.4641 3.732 4.5981 4.5981 5.4641 6.3301 6.3301 5.4641 6.3301 4.5981 7.1962 6.3301 2.866 8.0622 7.1962 8.0622 2 4.269 4.0611 6.8671 5.4641 4.2881 5.135 4.9081 6.8671 7.1962 5.7932 7.1962 8.5991 1.69 1.4631 2.31 9.4651 -1 -3.5 2.5 2 -2 1 -2 -0.5 0.5 2 2.5 0.5 -1 -0.5 -2.5 2 3.5 -2.5 2.5 4 3.5 -4 -1.69 0.81 0.81 -1.62 -3.0369 -2.81 -1.9631 -0.81 1.38 3.81 4.62 3.81 -3.4631 -4.31 -4.5369 2.31 8 8 3 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 11 11 12 13 16 17 19 20 9 12 15 9 13 16 17 14 14 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 395 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263286351E827920A4C0110AB9878AC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(3-hydroxybenzoyl)phenoxy]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-[(3-hydroxyphenyl)-oxomethyl]phenoxy]propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(3-hydroxybenzoyl)phenoxy]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(3-hydroxybenzoyl)phenoxy]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(3-hydroxyphenyl)carbonylphenoxy]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-hydroxybenzoyl)phenoxy]propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16O5/c1-11(17(20)21-2)22-15-8-4-6-13(10-15)16(19)12-5-3-7-14(18)9-12/h3-11,18H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MJIFUCOUMINBFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 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(C(=O)OC)OC1=CC=CC(=C1)C(=O)C2=CC(=CC=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)OC)OC1=CC=CC(=C1)C(=O)C2=CC(=CC=C2)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 1 0 1 0 0 0 0 1 -1