70690103 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 19 19 19 20 20 20 21 21 21 16 19 17 20 18 21 12 6 12 26 7 8 22 9 23 24 10 25 13 27 11 28 14 15 13 29 17 30 16 31 18 18 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 6 5 7 8 22 3 1 8 6 25 10 28 11 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 2.866 6.3301 4.5981 3.732 4.5981 5.4641 6.3301 5.4641 6.3301 4.5981 4.5981 4.5981 5.4641 5.4641 3.732 3.732 5.4641 4.5981 2 7.1962 3.732 4.9272 6.5422 6.9407 6.001 4.0611 6.8671 4.0611 5.4641 6.001 3.1951 2.31 1.4631 1.69 7.5062 7.7331 6.8862 3.422 3.1951 4.042 -2.5 -2.5 -3.5 4 2.5 2 2.5 1 3.5 0.5 -0.5 3.5 4 -1 -1 -2 -2 -2.5 -2 -2 -4 1.69 1.9174 2.6077 0.69 2.19 3.81 0.81 4.62 -0.69 -0.69 -1.4631 -1.69 -2.5369 -2.5369 -1.69 -1.4631 -3.4631 -4.31 -4.5369 3 8 8 8 8 8 8 6 11 11 14 15 16 17 8 14 15 17 16 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000000000000304000000000000000010000001E00100000000C2CC19806320682C004008802215210008208002020000888800E88C80D272284311A84302225D6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-2,3-dihydro-1H-pyridin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1H-pyridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>E</I>)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1<I>H</I>-pyridin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1H-pyridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydro-1H-pyridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-2,3-dihydro-1H-pyridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H19NO4/c1-19-13-9-11(10-14(20-2)16(13)21-3)7-8-12-5-4-6-15(18)17-12/h4,6-10,12H,5H2,1-3H3,(H,17,18)/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZODAFIGXJBHLD-BQYQJAHWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.13140809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C=CC2CC=CC(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)/C=C/C2CC=CC(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.13140809 21 1 0 1 1 1 0 0 1 -1