5507642 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 17 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 9 10 11 7 9 10 10 11 26 12 13 9 11 14 15 27 16 28 17 29 18 18 30 20 31 32 20 21 22 33 23 34 24 35 25 36 25 37 38 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 9 11 14 29 17 2 1 17 14 31 20 33 19 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 3.732 3.732 7.1962 5.4641 5.4641 6.3301 5.4641 4.5981 4.5981 6.3301 5.4641 4.5981 6.3301 3.732 4.5981 6.3301 3.732 5.4641 2.866 2.866 2 3.732 2 3.732 2.866 6.8671 4.0611 6.8671 3.1951 6.8671 4.269 5.4641 2.3291 1.4631 4.269 1.4631 4.269 2.866 -4.75 -1.75 -1.75 1.25 -1.75 -0.25 -2.75 -0.25 -1.25 -1.25 0.25 -3.25 -3.25 0.25 -4.25 -4.25 1.25 -4.75 2.75 1.75 3.25 3.25 4.25 4.25 4.75 0.06 -2.94 -2.94 -0.06 -4.56 1.56 -5.37 1.44 2.94 2.94 4.56 4.56 5.37 8 8 8 8 8 8 8 8 8 8 8 8 7 7 12 13 15 16 19 19 21 22 23 24 12 13 15 16 18 18 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 608 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30000400000000000000000000000000000000003C6080000000000000014000001E02100000000C0A81982031C083C000008802255250008200002107000888010066C888202AC9D391842008688522C8C9A71080000E00000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-(3-chlorophenyl)-5-[(E)-3-phenylprop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-(3-chlorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>)-1-(3-chlorophenyl)-5-[(<I>E</I>)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-(3-chlorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-(3-chlorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-1-(3-chlorophenyl)-5-[(E)-3-phenylprop-2-enylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H13ClN2O3/c20-14-9-5-10-15(12-14)22-18(24)16(17(23)21-19(22)25)11-4-8-13-6-2-1-3-7-13/h1-12H,(H,21,23,25)/b8-4+,16-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YRHCBLOEOXRQJT-MBXCTOFRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.0614700 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H13ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)N(C2=O)C3=CC(=CC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)/C=C/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC(=CC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.0614700 25 0 0 0 2 2 0 0 1 -1