1996694 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 7 7 7 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 28 8 9 13 18 10 19 28 18 26 27 8 10 12 11 10 15 13 29 14 30 14 31 16 32 21 22 18 19 20 23 24 33 26 34 27 35 25 36 25 37 38 39 40 41 42 43 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 9 1 10 15 16 32 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 9.0084 5.4641 9.3191 2.866 4.5981 12.092 8.0622 8.0622 9.592 9.0084 7.1962 7.1962 6.3301 6.3301 10.592 11.092 3.732 4.5981 2.866 3.732 12.092 10.592 2 2.866 2 12.592 11.092 2 7.1962 7.1962 5.7932 10.902 4.269 12.402 9.972 1.4631 2.866 1.4631 13.212 10.782 2.31 1.4631 1.69 -0.3833 -0.5786 2.1767 0.9214 0.9214 -2.1767 0.9214 -0.0786 0.4214 1.2261 -0.5786 1.4214 -0.0786 0.9214 0.4214 -0.4446 -0.5786 -0.0786 -0.0786 -1.5786 -0.4446 -1.3106 -0.5786 -2.0786 -1.5786 -1.3106 -2.1767 1.4214 -1.1986 2.0414 1.2314 0.9583 -1.8886 0.0923 -1.3106 -0.2686 -2.6986 -1.8886 -1.3106 -2.7136 1.9584 1.7314 0.8845 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 11 12 13 16 16 17 17 19 20 21 22 23 24 26 27 8 12 11 13 14 14 21 22 19 20 23 24 26 27 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 612 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38000000000000000000000000000001200000003C608000000000004801D000001E00000000000C04C19A063E8E92081400A802B0F74C0282882035222008D8217E6CD80C2776C4B59F863B68E5E015C8E98798ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2Z)-3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl] 2-methoxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxybenzoic acid [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-6-benzofuranyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>Z</I>)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-methoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-methoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2Z)-3-oxidanylidene-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 2-methoxybenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxybenzoic acid [(2Z)-3-keto-2-(4-pyridylmethylene)coumaran-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H15NO5/c1-26-18-5-3-2-4-17(18)22(25)27-15-6-7-16-19(13-15)28-20(21(16)24)12-14-8-10-23-11-9-14/h2-13H,1H3/b20-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AEWHVTGTVLCLPQ-NDENLUEZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.09502258 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H15NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=NC=C4)O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1C(=O)OC2=CC3=C(C=C2)C(=O)/C(=C/C4=CC=NC=C4)/O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.09502258 28 0 0 0 1 1 0 0 1 1