5066444 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 8 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 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 19 19 20 21 22 22 24 25 25 25 26 26 26 27 27 28 29 29 29 30 30 31 31 31 32 32 33 11 29 18 31 17 28 33 23 10 17 39 20 23 45 9 10 34 35 11 12 36 37 13 16 38 18 40 19 21 25 21 22 23 18 41 20 24 26 27 42 24 43 44 46 47 48 49 50 51 28 52 30 53 54 55 32 56 57 58 59 33 60 61 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 20 7 17 27 28 52 3 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 2.866 4.5981 7.1962 4.6551 8.0622 5.4641 7.1962 4.5981 4.5981 5.4641 3.732 5.4641 3.732 10.6603 8.9282 5.4641 6.3301 4.5981 10.6603 6.3301 9.7942 8.9282 8.0622 9.7942 11.5263 11.5263 5.4641 5.4641 2 6.2731 5.4641 5.9641 4.9641 4.386 3.9875 5.6762 6.0747 6.001 4.9272 3.1951 6.001 9.7942 8.3913 9.7942 7.1962 11.2163 12.0632 11.8363 11.8363 12.0632 11.2163 4.9272 1.69 1.4631 2.31 6.8628 5.1541 6.001 5.7741 6.3285 4.5997 -1.7694 -4.7694 0.7306 4.3184 1.2306 0.7306 2.7306 -0.7694 -1.7694 -0.2694 -2.2694 -2.2694 -3.2694 2.7306 2.7306 -3.2694 1.2306 -3.7694 3.7306 2.2306 2.2306 3.7306 2.2306 4.2306 2.2306 4.2306 2.7306 3.7306 -2.2694 4.3184 -5.2694 5.2694 5.2694 -0.1868 -0.8771 -0.852 -0.1618 -1.9594 1.0406 -3.5794 -3.5794 1.6106 4.0406 4.8506 3.3506 1.6936 1.9206 2.7675 3.6936 4.5406 4.7675 2.4206 -1.7325 -2.5794 -2.8064 4.1268 -5.8064 -5.5794 -4.7325 5.771 5.771 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 4 4 9 9 11 12 13 14 14 15 15 16 19 20 22 28 30 32 28 33 11 12 13 16 18 19 21 21 22 18 24 27 24 30 32 33 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 682 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422000888818E0CC80C673284B53B963928E5D61588A9C7B8E8EC8EE000020800180000C000041000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28N2O5/c1-17-7-8-20(14-18(17)2)25(29)28-23(15-22-6-5-13-33-22)26(30)27-12-11-19-9-10-21(31-3)16-24(19)32-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,30)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LETORYMNKSSPIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.19982200 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=C(C=C(C=C3)OC)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=C(C=C(C=C3)OC)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.19982200 33 0 0 0 1 0 1 0 1 -1