54742344 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 10 35 11 15 38 24 7 11 12 26 8 13 10 14 10 11 15 18 19 16 27 17 28 22 17 29 30 20 31 21 32 23 33 23 34 24 36 37 25 26 39 40 1 1 2 1 1 2 1 1 1 3 1 2 1 2 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 15 3 9 22 36 24 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 4.666 6.1748 5.8328 6.8589 4.666 9.7721 3.8 3.8 5.5321 4.666 5.5321 4.666 2.9061 2.9061 6.1748 2 2 3.8 5.5321 3.8 5.5321 7.1597 4.666 7.5017 8.4865 9.1293 2.9132 2.9132 1.4643 1.4643 3.2631 6.069 3.2631 6.069 4.1291 7.5582 4.666 6.2314 8.2744 9.0234 2.6597 -0.6064 2.8654 0.0463 -0.3403 2.1708 0.1597 1.1597 1.1597 1.6597 0.1597 -1.3403 -0.375 1.6943 1.9257 0.1388 1.1805 -1.8403 -1.8403 -2.8403 -2.8403 1.752 -3.3403 0.8124 0.6387 1.4048 -0.995 2.3143 -0.1732 1.4925 -1.5303 -1.5303 -3.1503 -3.1503 2.9697 2.227 -3.9603 3.3403 0.0561 0.3287 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 12 12 13 14 16 18 19 20 21 7 11 8 13 10 14 10 11 18 19 16 17 17 20 21 23 23 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 694 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3800000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980030C0830002009806A5525000820000212200088801006CC808A666C0919184700866E401C8D90F90C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenyl-3-quinolyl)-3-oxo-pent-4-enenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenyl-3-quinolinyl)-3-oxo-4-pentenenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-3-oxopent-4-enenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-3-oxopent-4-enenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-5-oxidanyl-3-oxidanylidene-5-(4-oxidanyl-2-oxidanylidene-1-phenyl-quinolin-3-yl)pent-4-enenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-5-hydroxy-5-(4-hydroxy-2-keto-1-phenyl-3-quinolyl)-3-keto-pent-4-enenitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H14N2O4/c21-11-10-14(23)12-17(24)18-19(25)15-8-4-5-9-16(15)22(20(18)26)13-6-2-1-3-7-13/h1-9,12,24-25H,10H2/b17-12+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LDRWHCUADZKODY-SFQUDFHCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.09535693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H14N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)C(=CC(=O)CC#N)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)/C(=C\C(=O)CC#N)/O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.09535693 26 0 0 0 1 1 0 0 1 -1