46499176 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 8 8 8 8 7 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 21 21 22 22 24 24 24 25 25 25 26 26 27 28 28 29 29 30 31 31 31 23 31 17 27 30 20 8 17 36 16 20 42 8 9 32 33 34 35 13 14 12 15 24 15 18 20 19 25 21 37 22 38 39 17 26 19 40 41 23 43 23 44 45 46 47 48 49 50 27 51 28 29 52 30 53 54 55 56 57 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 16 6 17 26 27 51 1 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 2 5.4641 9.0327 5.4641 6.3301 7.1962 5.4641 5.4641 4.5981 5.4641 6.3301 6.3301 3.732 4.5981 5.4641 7.1962 6.3301 7.1962 7.1962 6.3301 2.866 3.732 2.866 4.5981 6.3301 8.0622 8.9282 9.8418 10.5109 10.0109 2 6.0747 5.6762 4.8535 5.252 6.8671 3.732 5.135 4.9272 7.7331 7.7331 7.7331 2.3291 3.732 4.2881 4.0611 4.9081 5.7101 6.3301 6.9501 8.0622 9.9706 11.1275 10.2631 2.62 2 1.38 4.75 -0.25 -1.2445 -1.25 1.25 -1.25 2.75 1.75 3.25 -4.25 -2.75 -4.75 2.75 4.25 -3.25 -0.25 0.25 -3.25 -4.25 -1.75 3.25 4.75 4.25 -4.75 -5.75 0.25 -0.25 0.1567 -0.5864 -1.4524 5.75 2.6423 3.3326 1.8577 1.1674 1.56 2.13 4.56 -2.94 -2.94 -4.56 -1.56 2.94 5.37 -4.2131 -5.06 -5.2869 -5.75 -6.37 -5.75 0.87 0.7632 -0.5216 -2.0188 5.75 6.37 5.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 10 10 11 11 12 13 14 18 21 22 27 28 29 27 30 13 14 12 15 15 18 19 21 22 19 23 23 28 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 627 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A9C798C8C08EE000020000100000C000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-2-(2-furyl)-1-[2-(4-methoxyphenyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(2-furanyl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(Z)-2-(2-furyl)-1-[2-(4-methoxyphenyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N2O4/c1-17-6-9-20(15-18(17)2)24(28)27-23(16-22-5-4-14-31-22)25(29)26-13-12-19-7-10-21(30-3)11-8-19/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28)/b23-16- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VIXHFDDEYANPDN-KQWNVCNZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.18925731 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=C(C=C3)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCCC3=CC=C(C=C3)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.18925731 31 0 0 0 1 1 0 0 1 -1