54718784 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 8 8 8 7 7 6 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 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 16 16 17 17 18 19 19 20 20 21 21 22 23 23 23 24 25 25 26 26 27 28 29 30 30 30 12 14 18 46 15 27 30 28 47 9 12 14 14 15 35 10 31 32 11 33 34 16 17 13 15 18 19 36 20 37 21 22 38 22 39 24 40 41 24 25 26 42 27 43 29 44 28 29 45 48 49 50 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 13 12 15 18 3 21 1 1 21 18 40 24 42 23 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 39 40 41 42 43 44 45 46 47 48 49 50 3.732 7.1962 2.866 5.4641 4.5981 2.866 5.4641 6.3301 5.4641 6.3301 6.3301 4.5981 4.5981 6.3301 5.4641 5.4641 7.1962 3.732 5.4641 7.1962 3.732 6.3301 2.866 2.866 3.732 2 3.732 2.866 2 4.5981 4.8535 5.252 6.9407 6.5422 6.8671 4.9272 7.7331 4.9272 7.7331 4.269 6.3301 2.3291 4.269 1.4631 1.4631 2.3291 2.3291 5.2181 4.5981 3.9781 -1.655 -1.655 -0.155 1.345 4.845 5.845 -1.655 -0.155 -2.655 -3.155 -4.155 -1.155 -0.155 -1.155 0.345 -4.655 -4.655 0.345 -5.655 -5.655 1.345 -6.155 2.845 1.845 3.345 3.345 4.345 4.845 4.345 5.845 -2.5473 -3.2376 -3.2627 -2.5724 0.155 -4.345 -4.345 -5.965 -5.965 1.655 -6.775 1.535 3.035 3.035 4.655 0.155 6.155 5.845 6.465 5.845 8 8 8 8 8 8 8 8 8 8 8 8 11 11 16 17 19 20 23 23 25 26 27 28 16 17 19 20 22 22 25 26 27 29 28 29 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 725 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100800000C04C19806330683C006008802215210008208002020000888010E88C88D262A8EF11B8470232CC7338BB90790C0900E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enylidene]-1-(2-phenylethyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-5-[(<I>E</I>)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)-1-oxidanyl-prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enylidene]-1-phenethyl-barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H20N2O6/c1-30-18-13-15(7-9-16(18)25)8-10-17(26)19-20(27)23-22(29)24(21(19)28)12-11-14-5-3-2-4-6-14/h2-10,13,25-26H,11-12H2,1H3,(H,23,27,29)/b10-8+,19-17- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JMWHBLVQIUCXPI-VRGAHVDBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.13213636 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=CC(=C1)C=CC(=C2C(=O)NC(=O)N(C2=O)CCC3=CC=CC=C3)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=CC(=C1)/C=C/C(=C/2\C(=O)NC(=O)N(C2=O)CCC3=CC=CC=C3)/O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.13213636 30 0 0 0 2 2 0 0 1 -1