70401745 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 24 24 24 8 9 14 24 22 39 23 40 22 23 8 11 12 13 10 25 26 17 18 15 27 16 28 22 23 15 16 29 30 19 31 20 32 21 33 21 34 35 36 37 38 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 4.5981 5.4641 7.1962 8.0622 5.4641 7.1962 5.4641 5.4641 4.5981 3.732 4.5981 6.3301 6.3301 5.4641 4.5981 6.3301 3.732 2.866 2.866 2 2 6.3301 7.1962 4.5981 5.2087 4.8101 4.0611 6.8671 4.0611 6.8671 4.269 2.866 2.866 1.4631 1.4631 4.2881 4.0611 4.9081 7.1962 8.5991 1 -3.5 2.5 1 2.5 -0.5 -0.5 0.5 2 2.5 -1 -1 1 -2.5 -2 -2 3.5 2 4 2.5 3.5 2 0.5 -4 1.8923 2.5826 -0.69 -0.69 -2.31 -2.31 3.81 1.38 4.62 2.19 3.81 -3.4631 -4.31 -4.5369 3.12 0.69 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 12 14 14 17 18 19 20 11 12 17 18 15 16 15 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 454 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888010608C80C26268C311A82702025E01108B90780E02C0E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[benzyloxy-(4-methoxyphenyl)methylene]propanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-methoxyphenyl)-phenylmethoxymethylidene]propanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-methoxyphenyl)-phenylmethoxymethylidene]propanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-methoxyphenyl)-phenylmethoxymethylidene]propanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-methoxyphenyl)-phenylmethoxy-methylidene]propanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[benzoxy-(4-methoxyphenyl)methylene]malonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16O6/c1-23-14-9-7-13(8-10-14)16(15(17(19)20)18(21)22)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CZDDNOHGPCHNJP-UHFFFAOYSA-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 2021.05.07 328.09468823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=C(C(=O)O)C(=O)O)OCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=C(C(=O)O)C(=O)O)OCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.09468823 24 0 0 0 0 0 0 0 1 -1