70588907 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 39 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 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 6 8 7 14 15 18 39 6 7 22 23 24 25 26 27 10 11 12 13 15 12 28 13 29 30 31 16 17 18 19 32 20 33 34 35 21 36 21 37 38 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 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 39 6.3301 4.5981 5.4641 7.1962 5.4641 5.4641 4.5981 6.3301 6.3301 5.4641 7.1962 5.4641 7.1962 3.732 6.3301 2.866 3.732 7.1962 2 2.866 2 5.6762 6.0747 5.252 4.8535 4.386 3.9875 4.9272 7.7331 4.9272 7.7331 2.866 4.269 7.4082 7.8067 1.4631 2.866 1.4631 7.7331 -0.405 -3.405 4.095 5.095 -1.905 -0.905 -2.405 0.595 2.595 1.095 1.095 2.095 2.095 -3.905 3.595 -3.405 -4.905 4.095 -3.905 -5.405 -4.905 -2.4876 -1.7973 -0.3224 -1.0127 -1.8224 -2.5127 0.785 0.785 2.405 2.405 -2.785 -5.215 3.5124 4.2027 -3.595 -6.025 -5.215 5.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 14 16 17 19 20 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 2021.05.07 291 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A098023006800006008802A05200020208002420000888014608C80C363284351A827920A5C01108A98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxidanyl-1-[4-(3-phenoxypropoxy)phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18O4/c18-13-17(19)14-7-9-16(10-8-14)21-12-4-11-20-15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNPCNAJHHDZUPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)C(=O)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)C(=O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.12050905 21 0 0 0 0 0 0 0 1 -1