71535505 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 49 50 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 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 10 14 25 15 26 16 27 12 7 10 12 8 28 29 9 30 31 11 32 11 33 19 17 18 20 15 16 17 18 34 35 21 36 22 37 23 38 24 39 24 40 41 42 43 44 45 46 47 48 49 50 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 19 12 36 21 38 23 2 1 20 13 37 22 39 24 2 1 23 21 40 24 41 22 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 49 50 8.9282 4.5981 6.3301 2.866 6.3301 8.0622 8.0622 8.9282 9.7942 8.9282 9.7942 7.1962 4.5981 4.5981 5.4641 3.732 5.4641 3.732 7.1962 4.5981 6.3301 5.4641 6.3301 5.4641 3.732 7.1962 2 7.8501 7.4516 9.3267 8.5297 10.3312 10.3312 6.001 3.1951 7.7331 4.0611 5.7932 6.001 6.8671 4.9272 3.422 3.1951 4.042 7.5062 7.7331 6.8862 2.31 1.4631 1.69 2.5 -5 -4 -4 4 4 5 5.5 5 3.5 4 3.5 -2 -4 -3.5 -3.5 -2.5 -2.5 2.5 -1 2 -0.5 1 0.5 -5.5 -3.5 -3.5 5.5826 4.8923 5.975 5.975 5.31 3.69 -2.19 -2.19 2.19 -0.69 2.31 -0.81 0.69 0.81 -4.9631 -5.81 -6.0369 -4.0369 -3.19 -2.9631 -2.9631 -3.19 -4.0369 8 8 8 8 8 8 13 13 14 14 15 16 17 18 15 16 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 608 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000000000000304000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D272284311A84302225C6358AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trienoyl]-2,3-dihydropyridin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2E,4E,6E)-1-oxo-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trienyl]-2,3-dihydropyridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>E</I>,4<I>E</I>,6<I>E</I>)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trienoyl]-2,3-dihydropyridin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trienoyl]-2,3-dihydropyridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trienoyl]-2,3-dihydropyridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2E,4E,6E)-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trienoyl]-2,3-dihydropyridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23NO5/c1-25-17-14-16(15-18(26-2)21(17)27-3)10-6-4-5-7-11-19(23)22-13-9-8-12-20(22)24/h4-8,10-12,14-15H,9,13H2,1-3H3/b5-4+,10-6+,11-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ONNJYNWQUZNXJQ-YQOUNIEXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.15762283 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C=CC=CC=CC(=O)N2CCC=CC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)/C=C/C=C/C=C/C(=O)N2CCC=CC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.15762283 27 0 0 0 3 3 0 0 1 -1