5320621 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 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 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 9 16 10 16 13 6 13 30 6 7 8 21 22 23 24 25 26 27 28 29 10 12 14 12 15 17 31 18 15 32 33 34 35 19 36 20 37 20 38 39 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 17 11 36 19 38 20 2 1 18 13 37 20 39 19 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 12.4725 12.4725 5.4641 4.5981 2.866 3.732 2 2.866 11.5263 11.5263 9.7942 10.6603 5.4641 10.6603 9.7942 13.0561 8.9282 6.3301 8.0622 7.1962 2.866 4.1306 3.3335 2.31 1.4631 1.69 2.246 2.866 3.486 4.5981 10.6603 10.6603 9.2573 13.517 13.517 8.9282 6.3301 8.0622 7.1962 0.3047 -1.3047 1.5 -0 -0 0.5 0.5 -1 0 -1 0 0.5 0.5 -1.5 -1 -0.5 0.5 -0 0 0.5 0.62 0.9749 0.9749 1.0369 0.81 -0.0369 -1 -1.62 -1 -0.62 1.12 -2.12 -1.31 -0.9147 -0.0853 1.12 -0.62 -0.62 1.12 8 8 8 8 8 8 9 9 10 11 11 14 10 12 14 12 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 376 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07A3000000000000000000000000000000120000000300000000000000048010000001E00100000000D04C19807320E82C004008802215210008208002020000888800E88C81D262284311AA4302224D6118EA98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-isobutyl-penta-2,4-dienamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>)-5-(1,3-benzodioxol-5-yl)-<I>N</I>-(2-methylpropyl)penta-2,4-dienamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-isobutyl-penta-2,4-dienamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WHAAPCGHVWVUEX-GGWOSOGESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.13649347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.13649347 20 0 0 0 2 2 0 0 1 2