70599591 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 40 41 8 8 8 6 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 7 16 20 21 41 5 6 7 22 9 23 24 10 11 8 12 13 25 26 27 14 28 15 29 17 30 18 31 19 32 19 33 17 18 34 35 36 21 37 38 39 40 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 4 5 6 7 22 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 39 40 41 2.866 3.732 2 4.5981 5.4641 4.5981 3.732 3.732 6.3301 3.732 5.4641 2.866 4.5981 3.732 5.4641 3.732 2.866 4.5981 4.5981 2.866 2.866 4.5981 5.0656 5.8626 6.6401 6.8671 6.0201 3.1951 6.001 2.3291 5.135 3.1951 6.001 2.3291 5.135 4.5981 2.654 2.2554 3.0781 3.4766 2 2.06 -2.44 -4.44 2.06 1.56 3.06 1.56 0.56 2.06 3.56 3.56 0.06 0.06 4.56 4.56 -1.44 -0.94 -0.94 5.06 -2.94 -3.94 1.44 1.085 1.085 1.5231 2.37 2.5969 3.25 3.25 0.37 0.37 4.87 4.87 -1.25 -1.25 5.68 -2.3574 -3.0477 -4.5226 -3.8323 -5.06 3 8 8 8 8 8 8 8 8 8 8 8 8 4 6 6 8 8 10 11 12 13 14 15 16 16 5 10 11 12 13 14 15 17 18 19 19 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000D04A098023206800006008802A05200000208002420000888010608C80D363284351A823920A4C0110BA98788CCE0CEA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-butan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-1-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxyethoxy)phenyl]-2-phenylbutan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxyethoxy)phenyl]-2-phenylbutan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxyethyloxy)phenyl]-2-phenyl-butan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20O3/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16(11-9-15)21-13-12-19/h3-11,17,19H,2,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMSCLZVDHNJXBB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.14124450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)OCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)OCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.14124450 21 1 0 1 0 0 0 0 1 -1