71529388 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 19 27 20 28 22 29 23 7 23 48 7 10 11 30 31 32 9 12 33 34 15 35 36 37 38 39 40 41 42 21 43 44 14 16 45 46 17 18 16 47 49 20 50 19 51 22 22 24 52 25 26 53 26 54 55 56 57 58 59 60 61 62 63 64 1 1 1 1 1 1 2 1 1 1 1 1 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 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 9 47 16 49 13 2 1 21 12 52 24 53 26 2 1 25 23 54 26 55 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 7.1962 10.6603 8.9282 5.4641 3.732 2.866 3.732 7.1962 7.1962 2.866 2 6.3301 8.9282 8.9282 8.0622 8.0622 9.7942 8.0622 8.0622 9.7942 6.3301 8.9282 4.5981 5.4641 4.5981 5.4641 6.3301 11.5263 9.7942 2.866 3.9441 4.3426 7.4082 7.8067 6.9841 6.5856 2.246 2.866 3.486 2.31 1.4631 1.69 6.1181 5.7196 9.1403 9.5388 8.5991 3.1951 7.5252 10.3312 7.5252 6.8671 4.9272 4.0611 6.001 6.0201 5.7932 6.6401 11.2163 12.0632 11.8363 10.1042 10.3312 9.4842 6 6 7 -5 -5 -6.5 -6 -0 1 -7.5 -6 -0.5 3 4 1.5 2.5 4.5 4.5 5.5 5.5 -1.5 6 -4.5 -2 -3.5 -3 5.5 5.5 7.5 -5.88 -6.5826 -5.8923 -0.5826 0.1077 1.5826 0.8923 -7.5 -8.12 -7.5 -5.4631 -5.69 -6.5369 0.0826 -0.6077 2.4174 3.1077 1.19 -4.69 2.81 4.19 4.19 -1.81 -1.69 -3.19 -3.31 6.0369 5.19 4.9631 4.9631 5.19 6.0369 6.9631 7.81 8.0369 8 8 8 8 8 8 14 14 17 18 19 20 17 18 20 19 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 513 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000000000000000300000000000000000010000001E00100000000D04C19806320682C004008802215210008208002020000888800E88C80D272284311A84302225D6158AA98780E0BC0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,9E)-N-isobutyl-11-(3,4,5-trimethoxyphenyl)undeca-2,4,9-trienamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,9E)-N-(2-methylpropyl)-11-(3,4,5-trimethoxyphenyl)undeca-2,4,9-trienamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,9<I>E</I>)-<I>N</I>-(2-methylpropyl)-11-(3,4,5-trimethoxyphenyl)undeca-2,4,9-trienamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,9E)-N-(2-methylpropyl)-11-(3,4,5-trimethoxyphenyl)undeca-2,4,9-trienamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,9E)-N-(2-methylpropyl)-11-(3,4,5-trimethoxyphenyl)undeca-2,4,9-trienamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,9E)-N-isobutyl-11-(3,4,5-trimethoxyphenyl)undeca-2,4,9-trienamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H35NO4/c1-19(2)18-25-23(26)15-13-11-9-7-6-8-10-12-14-20-16-21(27-3)24(29-5)22(17-20)28-4/h9-13,15-17,19H,6-8,14,18H2,1-5H3,(H,25,26)/b11-9+,12-10+,15-13+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CAYMCXPGWYLWFP-ZMZDUCLMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.25660860 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H35NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)C=CC=CCCCC=CCC1=CC(=C(C(=C1)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)/C=C/C=C/CCC/C=C/CC1=CC(=C(C(=C1)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.25660860 29 0 0 0 3 3 0 0 1 -1