6182582 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 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 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 11 11 12 13 14 14 15 15 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 16 29 12 19 28 18 8 12 34 13 18 39 8 9 30 31 32 33 10 11 14 35 15 36 13 17 16 37 16 38 19 40 20 21 22 23 26 41 24 42 25 43 27 44 27 45 28 46 47 48 49 50 51 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 13 6 12 17 40 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 40 41 42 43 44 45 46 47 48 49 50 51 3.732 6.3301 7.3007 5.4641 4.5981 4.5981 3.732 4.5981 3.732 4.5981 2.866 5.4641 5.4641 4.5981 2.866 3.732 6.3301 4.5981 7.1962 3.732 8.1097 2.866 3.732 2 2.866 8.7788 2 8.2788 2.866 3.52 3.1215 4.8101 5.2087 4.0611 5.135 2.3291 5.135 2.3291 4.0611 6.3301 8.2386 2.866 4.269 1.4631 2.866 9.3954 1.4631 8.531 2.556 2.3291 3.176 -5 0.5 1.0055 4 0.5 2.5 -1 -0.5 -2 -2.5 -2.5 1 2 -3.5 -3.5 -4 2.5 3.5 2 4 2.4067 3.5 5 4 5.5 1.6636 5 0.7976 -5.5 -0.4174 -1.1077 -1.0826 -0.3923 0.81 -2.19 -2.19 -3.81 -3.81 2.19 3.12 3.0132 2.88 5.31 3.69 6.12 1.7284 5.31 0.2312 -4.9631 -5.81 -6.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 10 11 14 15 19 20 20 21 22 23 24 25 26 19 28 10 11 14 15 16 16 21 22 23 26 24 25 27 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 563 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 00000371E07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A9C798C8808E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-2-(2-furyl)-1-[2-(4-methoxyphenyl)ethylcarbamoyl]vinyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-(2-furanyl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxidanylidene-prop-1-en-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-2-(2-furyl)-1-[2-(4-methoxyphenyl)ethylcarbamoyl]vinyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N2O4/c1-28-19-11-9-17(10-12-19)13-14-24-23(27)21(16-20-8-5-15-29-20)25-22(26)18-6-3-2-4-7-18/h2-12,15-16H,13-14H2,1H3,(H,24,27)(H,25,26)/b21-16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KVTPGALDBNFIJS-LTGZKZEYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.15795719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCNC(=O)/C(=C\C2=CC=CO2)/NC(=O)C3=CC=CC=C3 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 2021.10.14 390.15795719 29 0 0 0 1 1 0 0 1 -1