5356121 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 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 3 4 5 5 5 6 7 8 8 9 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 6 19 9 21 7 28 11 6 7 11 8 10 9 22 10 23 12 14 24 14 15 16 25 17 26 18 27 20 29 20 30 31 32 33 34 35 36 37 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 12 11 24 14 25 13 2 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 6.001 4.269 2.5369 3.403 4.269 5.135 3.403 5.135 4.269 3.403 4.269 5.135 6.001 5.135 6.8671 6.001 7.7331 6.8671 6.8671 7.7331 3.403 5.672 2.866 5.672 4.5981 6.8671 5.4641 2 8.27 6.8671 6.5571 7.404 7.1771 8.27 3.093 2.866 3.713 -0.5 -3.5 -0.5 1 -0.5 -1 -1 -2 -2.5 -2 0.5 1 2.5 2 2 3.5 2.5 4 -1 3.5 -4 -2.31 -2.31 0.69 2.31 1.38 3.81 -0.81 2.19 4.62 -1.5369 -1.31 -0.4631 3.81 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 9 13 13 15 16 17 18 6 7 8 10 9 10 15 16 17 18 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098023206800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-phenyl-prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(2,4-dimethoxy-6-oxidanyl-phenyl)-3-phenyl-prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-phenyl-prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QKQLSQLKXBHUSO-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.10485899 21 0 0 0 1 1 0 0 1 -1