15797 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 42 43 44 45 46 47 48 49 50 8 8 8 6 6 6 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 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 17 18 19 19 20 20 21 21 22 22 23 23 24 10 12 16 47 18 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 37 38 39 40 41 13 14 16 42 17 43 16 17 18 44 19 20 21 22 45 23 46 24 48 24 49 50 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 40 41 42 43 44 45 46 47 48 49 50 5.4641 3.732 4.5981 3.732 2.866 3.732 2.866 4.5981 2 4.5981 2 5.4641 4.5981 6.3301 5.4641 4.5981 6.3301 5.4641 6.3301 6.3301 7.1962 7.1962 8.0622 8.0622 3.9441 4.3426 2.654 2.2554 3.52 3.1215 3.0781 3.4766 4.8101 5.2087 1.788 1.3894 4.386 3.9875 1.38 2 2.62 4.0611 6.8671 6.8671 5.7932 7.1962 3.1951 7.1962 8.5991 8.5991 -0 3 4.5 -3 -3.5 -2 -4.5 -1.5 -5 -0.5 -6 1 1.5 1.5 3 2.5 2.5 4 4.5 5.5 4 6 4.5 5.5 -3.5826 -2.8923 -2.9174 -3.6077 -1.4174 -2.1077 -5.0826 -4.3923 -2.0826 -1.3923 -4.4174 -5.1077 0.0826 -0.6077 -6 -6.62 -6 1.19 1.19 2.81 5.81 3.38 2.69 6.62 4.19 5.81 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 15 19 19 20 21 22 23 13 14 16 17 16 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B98788ECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-4-octoxy-phenyl)-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-4-octoxyphenyl)-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-4-octoxyphenyl)-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-4-octoxyphenyl)-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-octoxy-2-oxidanyl-phenyl)-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-hydroxy-4-octoxy-phenyl)-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QUAMTGJKVDWJEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.18819469 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC1=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 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.18819469 24 0 0 0 0 0 0 0 1 -1