53303471 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 12 22 25 23 26 24 27 6 7 12 8 28 29 9 30 31 10 32 33 11 34 35 13 36 37 14 38 39 15 40 41 42 43 44 45 16 46 17 47 19 48 19 20 21 49 23 50 22 51 24 24 52 53 54 55 56 57 58 59 60 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 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 15 12 46 16 47 17 2 1 17 16 48 19 49 18 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 5.4641 6.3301 2.866 4.5981 7.1962 7.1962 8.0622 8.0622 8.9282 8.0622 9.7942 6.3301 8.9282 10.6603 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 7.1962 2 3.732 6.9841 6.5856 7.6636 8.4607 8.2742 8.6728 9.3267 8.5297 7.8501 7.4516 9.3957 10.1928 9.2382 9.4651 8.6182 10.9703 11.1972 10.3503 6.8671 4.9272 6.001 4.0611 3.1951 6.001 7.5062 7.7331 6.8862 2.31 1.4631 1.69 3.422 3.1951 4.042 2.5 -4 -4 -5 2.5 3.5 2 4 2.5 5 2 2 5.5 2.5 1 0.5 -0.5 -2 -1 -2.5 -2.5 -3.5 -3.5 -4 -3.5 -3.5 -5.5 4.0826 3.3923 1.525 1.525 3.4174 4.1077 2.975 2.975 5.5826 4.8923 1.525 1.525 4.9631 5.81 6.0369 1.9631 2.81 3.0369 0.69 0.81 -0.81 -0.69 -2.19 -2.19 -4.0369 -3.19 -2.9631 -2.9631 -3.19 -4.0369 -4.9631 -5.81 -6.0369 8 8 8 8 8 8 18 18 20 21 22 23 20 21 23 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000000000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D272284B11A84302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-N,N-dibutyl-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-N,N-dibutyl-5-(3,4,5-trimethoxyphenyl)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>)-<I>N</I>,<I>N</I>-dibutyl-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-N,N-dibutyl-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-N,N-dibutyl-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-N,N-dibutyl-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H33NO4/c1-6-8-14-23(15-9-7-2)21(24)13-11-10-12-18-16-19(25-3)22(27-5)20(17-18)26-4/h10-13,16-17H,6-9,14-15H2,1-5H3/b12-10+,13-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AMUASPKIOIXXRP-DCIPZJNNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.24095853 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H33NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)C(=O)C=CC=CC1=CC(=C(C(=C1)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN(CCCC)C(=O)/C=C/C=C/C1=CC(=C(C(=C1)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.24095853 27 0 0 0 2 2 0 0 1 -1