6293081 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 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 6 6 6 7 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 7 21 10 22 8 31 12 20 38 7 8 12 9 11 10 23 11 24 14 15 16 17 15 25 26 18 27 19 28 20 29 20 30 32 33 34 35 36 37 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 14 12 25 15 26 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 38 6.001 4.269 2.5369 3.403 8.5991 4.269 5.135 3.403 5.135 4.269 3.403 4.269 6.001 5.135 5.135 6.8671 6.001 7.7331 6.8671 7.7331 6.8671 3.403 5.672 2.866 5.672 4.5981 6.8671 5.4641 8.27 6.8671 2 6.5571 7.404 7.1771 3.093 2.866 3.713 8.5991 -0.81 -3.81 -0.81 0.69 3.69 -0.81 -1.31 -1.31 -2.31 -2.81 -2.31 0.19 2.19 0.69 1.69 1.69 3.19 2.19 3.69 3.19 -1.31 -4.31 -2.62 -2.62 0.38 2 1.07 3.5 1.88 4.31 -1.12 -1.8469 -1.62 -0.7731 -3.7731 -4.62 -4.8469 4.31 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 10 13 13 16 17 18 19 7 8 9 11 10 11 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)prop-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-(4-hydroxyphenyl)prop-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-(4-hydroxyphenyl)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-(4-hydroxyphenyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UXUFMIJZNYXWDX-VMPITWQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.09977361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)O)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=C(C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.09977361 22 0 0 0 1 1 0 0 1 24