70579960 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 6 7 8 36 12 15 8 10 12 14 15 23 9 11 9 24 11 25 26 13 16 17 27 28 29 21 18 30 19 31 20 32 20 33 34 22 35 37 38 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 6 1 14 15 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 4.269 2.5369 3.403 4.269 4.269 3.403 4.269 3.403 3.403 5.135 5.135 4.269 5.135 2.5369 3.403 5.135 6.001 6.001 6.8671 6.8671 2.5369 2.5369 3.403 2.866 5.672 5.672 2.8469 2 2.2269 4.5981 6.001 6.001 7.404 7.404 2 2 2 3.0739 -1.5 1.5 3 -3.5 1.5 -2 -0.5 1 -0 1 -0 2.5 3 -1.5 -3 4 2.5 4.5 3 4 -3.5 -4.5 -1.38 -0.31 1.31 -0.31 -0.9631 -1.19 -2.0369 4.31 1.88 5.12 2.69 4.31 -3.19 1.19 -4.81 -4.81 8 8 3 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 10 13 13 16 17 18 19 8 10 14 9 11 9 11 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A098023206800006008802A05200020208002420000888014608C80C273686351E827960A5E01508B98788ECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzoyl-3-hydroxy-phenoxy)pent-1-en-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzoyl-3-hydroxyphenoxy)-1-penten-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzoyl-3-hydroxyphenoxy)pent-1-en-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzoyl-3-hydroxyphenoxy)pent-1-en-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-oxidanyl-4-(phenylcarbonyl)phenoxy]pent-1-en-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-benzoyl-3-hydroxy-phenoxy)pent-1-en-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16O4/c1-3-16(19)12(2)22-14-9-10-15(17(20)11-14)18(21)13-7-5-4-6-8-13/h3-12,20H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KXGWSLYUQAMBGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C=C)OC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C=C)OC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.10485899 22 1 0 1 0 0 0 0 1 -1