70413978 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 22 22 22 23 23 23 24 24 24 18 22 20 23 21 24 20 21 7 9 25 8 12 10 13 11 14 20 26 27 15 21 16 28 17 29 19 30 18 31 17 32 33 19 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 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 41 42 43 5.4641 8.9282 2.866 8.0622 3.732 5.4641 6.3301 7.1962 5.4641 7.1962 4.5981 6.3301 8.0622 6.3301 4.5981 7.1962 8.0622 5.4641 6.3301 8.0622 3.732 6.3301 9.7942 2 4.9272 6.5856 6.9841 5.7932 8.5991 6.8671 4.0611 7.1962 8.5991 6.8671 6.0201 6.8671 6.6401 9.4842 10.3312 10.1042 2.31 1.4631 1.69 -2.75 0.25 -0.25 -1.25 1.25 1.25 1.75 1.25 0.25 0.25 -0.25 2.75 1.75 -0.25 -1.25 3.25 2.75 -1.75 -1.25 -0.25 0.25 -3.25 -0.25 0.25 1.56 0.3577 -0.3326 3.06 1.44 0.06 -1.56 3.87 3.06 -1.56 -3.7869 -3.56 -2.7131 -0.7869 -0.56 0.2869 0.7869 0.56 -0.2869 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 11 12 13 14 15 16 18 8 12 13 11 14 15 16 17 19 18 17 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000306000000000000000014000001E00100000000C0C81980232CE82C00400880224D24800820800252200088801066CC80C267AC4B59B8431A866D011C8E9C7FEC8B08E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[2-(2-methoxy-2-oxo-ethyl)anilino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methoxy-2-[2-(2-methoxy-2-oxoethyl)anilino]benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[2-(2-methoxy-2-oxoethyl)anilino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[2-(2-methoxy-2-oxoethyl)anilino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-methoxy-2-[[2-(2-methoxy-2-oxidanylidene-ethyl)phenyl]amino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-keto-2-methoxy-ethyl)anilino]-5-methoxy-benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H19NO5/c1-22-13-8-9-16(14(11-13)18(21)24-3)19-15-7-5-4-6-12(15)10-17(20)23-2/h4-9,11,19H,10H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DSCUQKWUJRHIPX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.12632271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H19NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)NC2=CC=CC=C2CC(=O)OC)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)NC2=CC=CC=C2CC(=O)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.12632271 24 0 0 0 0 0 0 0 1 -1