3034285 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 2 1 1 2 3 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 9 17 18 4 35 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 8.0622 4.5981 10.6603 8.0622 11.5263 7.1962 5.4641 2.866 9.7942 8.9282 9.7942 10.6603 8.9282 10.6603 9.7942 7.1962 10.6603 8.9282 6.3301 5.4641 3.732 2.866 3.732 2 2.866 2 6.3301 11.5263 7.1962 2.866 11.1972 8.3913 11.1972 9.7942 8.9282 6.3301 4.269 1.4631 2.866 1.4631 6.3301 11.8363 12.0632 11.2163 7.5062 6.6592 6.8862 -0.5 -0.5 2 0.5 0.5 -2 -2 1.5 -0.5 -1 0.5 -1 -2 -2 -2.5 -1 1 1 -0.5 -1 -1 -0.5 -2 -1 -2.5 -2 -2.5 2.5 1 0.5 -0.69 -2.31 -2.31 -3.12 1.62 0.12 -2.31 -0.69 -3.12 -2.31 -3.12 1.9631 2.81 3.0369 1.5369 1.31 0.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 9 10 12 13 14 16 19 21 21 22 23 24 25 16 27 20 27 10 12 13 14 15 15 19 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 646 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 0 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 00000371E07B38000000000000000000000000000000000000003C608000000000000001D000001E00000000000C04A19A06379E96081400B80620F36C00A288293122A009D8213E6CD88CAF32C47D5A8E3C28AFC01F48A8AFCAC8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-[2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]phenyl]-3-methoxy-2-propenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (<I>E</I>)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-acrylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WFDXOXNFNRHQEC-GHRIWEEISA-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 2021.10.14 403.11682065 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H17N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.11682065 30 0 0 0 1 1 0 0 1 -1