70362565 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 10 11 11 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 22 22 22 6 8 18 22 9 18 21 38 15 18 23 9 10 11 12 13 14 12 24 13 25 26 27 16 17 28 29 30 19 31 20 32 21 33 21 34 35 36 37 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 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 2.866 3.732 7.1962 2.866 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 2 5.4641 4.5981 2.866 6.3301 5.4641 6.3301 2 2.866 2.3291 5.135 2.3291 5.135 2.31 1.4631 1.69 5.4641 4.0611 6.8671 5.4641 1.38 2 2.62 7.1962 -1.81 -3.81 2.69 -3.81 4.19 -2.31 1.19 -0.81 2.19 0.69 0.69 -0.31 -0.31 2.69 -1.81 2.19 3.69 -3.31 2.69 4.19 3.69 -4.81 -1.69 1 1 -0.62 -0.62 -1.2731 -1.5 -2.3469 1.57 4 2.38 4.81 -4.81 -5.43 -4.81 4.81 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 8 10 11 14 14 16 17 19 20 15 10 11 12 13 12 13 16 17 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263286351E827920A4C0110AB98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(4-hydroxybenzoyl)phenoxy]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-hydroxyphenyl)-oxomethyl]phenoxy]propanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(4-hydroxybenzoyl)phenoxy]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(4-hydroxybenzoyl)phenoxy]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[4-(4-hydroxyphenyl)carbonylphenoxy]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-hydroxybenzoyl)phenoxy]propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16O5/c1-11(17(20)21-2)22-15-9-5-13(6-10-15)16(19)12-3-7-14(18)8-4-12/h3-11,18H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSLCMGOXCSEZKN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 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 2021.05.07 C17H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)OC)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)OC)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 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