19057181 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 53 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 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 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 18 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 10 27 20 29 13 19 8 13 32 12 19 36 9 30 31 10 11 14 15 33 13 16 17 34 17 35 20 37 38 19 21 22 23 24 39 25 40 26 41 28 42 28 43 29 44 45 46 47 48 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 12 7 13 16 20 37 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 10.6394 2.866 8.9757 4.5981 4.5981 5.4641 6.3301 4.5981 4.5981 3.732 5.4641 6.3301 5.4641 3.732 5.4641 7.1962 4.5981 5.4641 5.4641 8.0622 4.5981 6.3301 8.1667 4.5981 6.3301 9.1448 2 5.4641 9.6448 4.386 3.9875 6.001 6.001 3.1951 6.001 6.8671 7.1962 4.5981 4.0611 6.8671 7.706 4.0611 6.8671 9.397 1.69 1.4631 2.31 5.4641 0.4819 -2.75 -0.1567 0.25 1.25 -1.25 1.25 -1.75 -2.75 -3.25 -3.25 0.25 -0.25 -4.25 -4.25 -0.25 -4.75 2.75 1.75 0.25 3.25 3.25 1.2445 4.25 4.25 1.4524 -3.25 4.75 0.5864 -1.1674 -1.8577 -1.56 -2.94 -4.56 -4.56 1.56 -0.87 -5.37 2.94 2.94 1.6594 4.56 4.56 2.0188 -2.7131 -3.56 -3.7869 5.37 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 18 18 20 21 22 23 24 25 26 20 29 10 11 14 15 17 17 21 22 23 24 25 26 28 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000020000000000000000000000012000000030600000000000000001D000001E00300000000C0CC39806320682C004408802A55250008208002422000888818E0CC80C663284B53B963928E6C61188A9C798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-2-(5-iodo-2-furyl)-1-[(2-methoxyphenyl)methylcarbamoyl]vinyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(5-iodo-2-furanyl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>Z</I>)-1-(5-iodofuran-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(5-iodofuran-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(5-iodanylfuran-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxidanylidene-prop-1-en-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-2-(5-iodo-2-furyl)-1-(o-anisylcarbamoyl)vinyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19IN2O4/c1-28-19-10-6-5-9-16(19)14-24-22(27)18(13-17-11-12-20(23)29-17)25-21(26)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,27)(H,25,26)/b18-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQJCGJGSXPGMDL-AQTBWJFISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.03895 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19IN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC(=O)C(=CC2=CC=C(O2)I)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC(=O)/C(=C/C2=CC=C(O2)I)/NC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.03895 29 0 0 0 1 1 0 0 1 -1