73603210 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 46 47 48 8 8 8 8 8 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 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 9 9 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21 23 23 23 24 24 24 25 25 25 10 12 20 23 21 24 22 25 7 10 12 8 26 27 13 28 29 10 11 14 19 30 31 16 16 32 15 33 17 18 34 21 35 20 36 37 38 39 22 22 40 41 42 43 44 45 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 10 11 14 33 15 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 46 47 48 4.5981 5.4641 2.866 6.3301 4.5981 6.3301 7.1962 8.0622 5.4641 5.4641 6.3301 6.3301 8.0622 4.5981 4.5981 7.1962 5.4641 3.732 7.1962 3.732 5.4641 4.5981 2 7.1962 3.732 6.7976 7.5947 8.2742 8.6728 5.9316 6.7287 8.5991 4.0611 7.1962 6.001 3.1951 7.5062 7.7331 6.8862 2.31 1.4631 1.69 7.5062 7.7331 6.8862 3.422 3.1951 4.042 2.5 4 -2.5 -2.5 -3.5 2.5 2 2.5 1 2 0.5 3.5 3.5 0.5 -0.5 4 -1 -1 1 -2 -2 -2.5 -2 -2 -4 1.525 1.525 1.9174 2.6077 0.0251 0.0251 3.81 0.81 4.62 -0.69 -0.69 0.4631 1.31 1.5369 -1.4631 -1.69 -2.5369 -2.5369 -1.69 -1.4631 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 15 15 17 18 20 21 17 18 21 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 528 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000000000000000000000304000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888010E88C80D273284B11A84302225C6358AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylene]butanoyl]-2,3-dihydropyridin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2E)-1-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]butyl]-2,3-dihydropyridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>E</I>)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanoyl]-2,3-dihydropyridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-2-ethyl-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/C19H23NO5/c1-5-14(19(22)20-9-7-6-8-17(20)21)10-13-11-15(23-2)18(25-4)16(12-13)24-3/h6,8,10-12H,5,7,9H2,1-4H3/b14-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HHZBPNQWLPUJDB-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.15762283 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=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 CC/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 2021.10.14 345.15762283 25 0 0 0 1 1 0 0 1 -1