44235152 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 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 2 2 2 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 8 6 8 26 24 25 5 6 7 8 9 10 11 12 13 14 15 27 16 28 17 29 18 30 19 31 22 23 20 32 20 33 21 34 21 35 36 37 24 38 25 39 40 41 2 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 6 2 4 10 15 27 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 7.2852 5.6974 2.2079 6.1974 7.0064 5.3884 6.1974 6.6974 7.9575 4.4374 7.0634 5.3314 8.7006 8.1654 3.6942 7.0634 5.3314 9.6517 9.1165 6.1974 9.8596 3.9021 2.7431 3.159 2 5.333 4.3084 7.6004 4.7945 8.5717 7.7047 7.6004 4.7945 10.1124 9.2454 6.1974 10.4493 4.4918 2.6142 3.2879 1.4103 2.5503 1.7412 2.4886 0.2024 0.7902 0.7902 -0.7976 1.7412 0.4812 0.4812 -1.2976 -1.2976 1.1503 -0.497 1.1503 -2.2976 -2.2976 0.8413 -0.806 -2.7976 -0.1369 2.1285 0.8413 2.7976 1.5104 2.2428 -0.1253 -0.9876 -0.9876 1.7568 -0.9118 -2.6076 -2.6076 1.2562 -1.4124 -3.4176 -0.3284 2.32 0.2348 3.404 1.3188 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 9 9 11 12 13 14 15 15 16 17 18 19 22 23 24 25 11 12 13 14 16 17 18 19 22 23 20 20 21 21 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B20000000000000000000000000000001000000003C608000000000000001D000001E00100000000C08C19A043C8092C81000A8023577540082802031022008D8213864D8082072C09591842008608400C8C9071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3,4-diphenyl-5-(4-pyridylmethylene)pyrrol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)-2-pyrrolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)pyrrol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)pyrrol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3,4-diphenyl-5-(pyridin-4-ylmethylidene)pyrrol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-3,4-diphenyl-5-(4-pyridylmethylene)-3-pyrrolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H16N2O/c25-22-21(18-9-5-2-6-10-18)20(17-7-3-1-4-8-17)19(24-22)15-16-11-13-23-14-12-16/h1-15H,(H,24,25)/b19-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IBHHLPHMHSXHHS-CYVLTUHYSA-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 2021.10.14 324.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(C(=O)NC2=CC3=CC=NC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C\2=C(C(=O)N/C2=C\C3=CC=NC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.126263138 25 0 0 0 1 1 0 0 1 -1