70362567 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 5 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 19 20 20 22 22 22 7 8 18 22 10 18 21 38 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 33 21 34 35 36 37 1 1 1 1 2 2 1 1 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 2 8.9282 5.4641 3.732 4.5981 4.5981 5.4641 6.3301 6.3301 5.4641 6.3301 4.5981 6.3301 7.1962 2.866 7.1962 8.0622 8.0622 2 4.269 4.0611 6.8671 5.4641 4.2881 5.135 4.9081 6.8671 5.7932 7.1962 7.1962 8.5991 1.69 1.4631 2.31 8.9282 -1.31 -3.81 2.19 -2.31 3.69 0.69 -2.31 -0.81 0.19 1.69 2.19 0.19 -1.31 -0.81 -2.81 3.19 1.69 -2.81 3.69 2.19 3.19 -4.31 -2 0.5 0.5 -1.93 -3.3469 -3.12 -2.2731 -1.12 3.5 1.07 4.31 1.88 -3.7731 -4.62 -4.8469 4.31 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 387 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263286351E827920A4C0110AB9878ACCF0CE20000100000000004000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(4-hydroxybenzoyl)phenoxy]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-[(4-hydroxyphenyl)-oxomethyl]phenoxy]propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(4-hydroxybenzoyl)phenoxy]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(4-hydroxybenzoyl)phenoxy]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[3-(4-hydroxyphenyl)carbonylphenoxy]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(4-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)22-15-5-3-4-13(10-15)16(19)12-6-8-14(18)9-7-12/h3-11,18H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DOEILPZTJBZKIN-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=C(C=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=C(C=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