73603208 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 8 8 8 8 8 7 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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 13 14 15 16 16 17 17 18 18 18 19 20 22 22 22 23 23 23 24 24 24 9 11 19 22 20 23 21 24 7 9 11 8 25 26 12 27 28 10 15 18 14 14 29 15 16 17 30 31 20 32 19 33 34 35 36 21 21 37 38 39 40 41 42 43 44 45 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 10 9 18 15 31 13 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 4.5981 7.1962 6.3301 2.866 4.5981 6.3301 6.3301 7.1962 5.4641 5.4641 7.1962 8.0622 4.5981 8.0622 4.5981 3.732 5.4641 6.3301 5.4641 3.732 4.5981 7.1962 2 3.732 6.1181 5.7196 7.5947 6.7976 8.5991 8.5991 4.0611 3.1951 6.001 6.0201 6.8671 6.6401 7.5062 7.7331 6.8862 2.31 1.4631 1.69 3.422 3.1951 4.042 2.5 1 -2.5 -2.5 -3.5 2.5 3.5 4 2 1 2 3.5 -0.5 2.5 0.5 -1 -1 0.5 -2 -2 -2.5 -2 -2 -4 4.0826 3.3923 4.475 4.475 3.81 2.19 0.81 -0.69 -0.69 -0.0369 0.19 1.0369 -2.5369 -1.69 -1.4631 -1.4631 -1.69 -2.5369 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 13 13 16 17 19 20 16 17 20 19 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000000000000000000000304000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888010E88C80D272284311A84302225C6358AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2,3-dihydropyridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(<I>E</I>)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-2-methyl-3-(3,4,5-trimethoxyphenyl)acryloyl]-2,3-dihydropyridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21NO5/c1-12(18(21)19-8-6-5-7-16(19)20)9-13-10-14(22-2)17(24-4)15(11-13)23-3/h5,7,9-11H,6,8H2,1-4H3/b12-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LOZIPJWWEOSDRS-FMIVXFBMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.14197277 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCC=CC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C1=CC(=C(C(=C1)OC)OC)OC)/C(=O)N2CCC=CC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.14197277 24 0 0 0 1 1 0 0 1 -1