2423595 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 8 8 8 8 7 7 7 7 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 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 27 27 27 28 28 28 19 27 20 28 23 24 12 23 43 13 24 44 25 26 11 14 16 11 15 17 29 19 30 31 20 32 33 18 34 18 35 21 36 22 37 38 39 40 41 42 23 25 24 26 45 46 47 48 49 50 1 1 1 1 2 2 1 1 1 1 1 1 3 3 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 9 36 21 25 23 2 1 17 10 37 22 26 24 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 2 8.9282 2.866 6.3301 3.732 8.0622 6.3301 8.9282 5.4641 6.3301 5.4641 2.866 8.0622 6.3301 7.1962 4.5981 6.3301 7.1962 2.866 8.9282 4.5981 7.1962 3.732 7.1962 5.4641 8.0622 2 9.7942 4.9272 2.654 2.2554 7.8501 7.4516 6.3301 7.7331 4.0611 5.7932 7.7331 3.0781 3.4766 9.1403 9.5388 4.269 8.5991 1.38 2 2.62 10.1042 10.3312 9.4842 -5.75 6.25 -2.25 3.75 -3.75 3.75 -3.25 1.25 -0.75 0.75 0.25 -4.25 4.75 -1.25 0.25 -1.25 1.75 -0.75 -5.25 5.25 -2.25 2.25 -2.75 3.25 -2.75 1.75 -6.75 6.75 0.56 -3.6674 -4.3577 5.3326 4.6423 -1.87 0.56 -0.94 2.06 -1.06 -5.8326 -5.1423 4.6674 5.3577 -4.06 3.44 -6.75 -7.37 -6.75 6.2131 7.06 7.2869 8 8 8 8 8 8 9 9 10 10 14 15 11 14 11 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800000000000000000000000000000000000000300000000000000000010000001E00100000000C00E19806320082C00400980621521000A200002000000888810800C80AA0228011108520002096009889870080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxo-prop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-cyano-3-[3-[(<I>E</I>)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-<I>N</I>-(2-methoxyethyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxidanylidene-prop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-3-[3-[(E)-2-cyano-3-keto-3-(2-methoxyethylamino)prop-1-enyl]phenyl]-N-(2-methoxyethyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N4O4/c1-27-8-6-23-19(25)17(13-21)11-15-4-3-5-16(10-15)12-18(14-22)20(26)24-7-9-28-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,25)(H,24,26)/b17-11+,18-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MALDNJQLXTVBES-JYFOCSDGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.16410520 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCNC(=O)C(=CC1=CC(=CC=C1)C=C(C#N)C(=O)NCCOC)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCNC(=O)/C(=C/C1=CC(=CC=C1)/C=C(\C#N)/C(=O)NCCOC)/C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.16410520 28 0 0 0 2 2 0 0 1 -1