5329255 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 8 8 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 6 6 6 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 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 14 15 26 50 27 51 30 52 31 53 12 14 40 13 15 41 32 33 12 13 34 35 36 37 38 39 16 17 20 32 21 33 20 22 24 21 23 25 42 43 26 44 27 45 28 46 29 47 30 31 30 48 31 49 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 16 14 32 20 42 18 2 1 17 15 33 21 43 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 52 53 4.269 6.8671 2.5369 12.0632 4.269 12.0632 6.001 7.7331 6.8671 10.3312 6.8671 6.001 6.8671 5.135 7.7331 5.135 8.5991 4.269 9.4651 4.269 8.5991 3.403 10.3312 5.135 9.4651 3.403 11.1972 5.135 10.3312 4.269 11.1972 6.001 9.4651 7.0791 7.4776 5.789 5.3905 6.655 6.2565 6.538 8.27 3.732 8.0622 2.866 10.3312 5.672 8.9282 5.672 10.3312 2 12.6002 4.8059 12.0632 -0.905 3.595 -5.905 4.595 -6.905 6.595 -0.905 2.095 -3.405 2.595 0.595 0.095 1.595 -1.405 3.095 -2.405 3.595 -3.905 5.095 -2.905 4.595 -4.405 4.595 -4.405 6.095 -5.405 5.095 -5.405 6.595 -5.905 6.095 -2.905 3.095 0.0124 0.7027 0.6776 -0.0127 2.1776 1.4873 -1.215 1.785 -2.595 4.905 -4.095 3.975 -4.095 6.405 -5.715 7.215 -5.595 4.905 -7.215 7.215 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 19 22 23 24 25 26 27 28 29 22 24 23 25 26 27 28 29 30 31 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07BB800000000000000000000000000000000000000306000000000000000014000001E00100800000C04C19804300682C00200980621521000A200002020000888810E88C809A62282511284700124D61189998780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]propyl]-3-(3,4-dihydroxyphenyl)-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-cyano-<I>N</I>-[3-[[(<I>E</I>)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[3,4-bis(oxidanyl)phenyl]-N-[3-[[(E)-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-prop-2-enoyl]amino]propyl]-2-cyano-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)acryloyl]amino]propyl]-3-(3,4-dihydroxyphenyl)acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZHOKHSGWBNPFQU-GONBZBRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.13828437 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C=C(C#N)C(=O)NCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1/C=C(/C(=O)NCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)\C#N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 187 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.13828437 33 0 0 0 2 2 0 0 1 -1