70649952 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 54 55 56 57 58 59 60 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 6 -1 9 1 1 1 2 2 3 4 4 5 6 7 8 8 8 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 21 22 23 23 24 25 25 27 27 28 28 29 30 32 32 32 12 18 13 20 26 31 32 31 9 9 19 26 53 24 12 14 15 33 13 16 17 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 23 25 22 24 22 26 28 51 27 52 29 30 54 30 31 29 55 56 57 58 59 60 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 4.5981 8.9282 8.0622 7.1962 5.4641 6.3301 8.0622 6.3301 7.1962 2.866 10.6603 3.732 9.7942 2 2.866 11.5263 10.6603 5.4641 6.3301 8.0622 7.1962 8.0622 5.4641 7.1962 7.1962 7.1962 6.3301 6.3301 6.3301 7.1962 6.3301 7.1962 2.866 11.1972 3.3335 4.1306 9.3957 10.1928 1.69 1.4631 2.31 3.486 2.866 2.246 11.2163 12.0632 11.8363 11.2803 10.6603 10.0403 8.5991 4.9272 5.7932 7.7331 5.7932 5.7932 7.7331 6.5762 7.1962 7.8162 -0.75 3.75 0.25 -4.25 -4.25 5.25 5.25 0.25 4.75 -0.75 3.75 -1.25 3.25 -1.25 0.25 3.25 4.75 -1.25 -0.75 3.25 1.75 2.25 -2.25 3.75 -1.25 0.75 -2.75 2.25 3.25 -2.25 -3.75 -5.25 -1.37 4.06 -1.725 -1.725 2.775 2.775 -0.7131 -1.56 -1.7869 0.25 0.87 0.25 2.7131 2.94 3.7869 4.75 5.37 4.75 1.94 -2.56 0.56 -0.94 1.94 3.56 -2.56 -5.25 -5.87 -5.25 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 20 20 21 21 23 24 25 27 28 19 23 25 22 24 22 28 27 29 30 30 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000D0CA1980232CE82D04400890225D25B00820800252200288801076CCA0E2632C4B59B873928E4D451D8E987FAD9339E08000100000010001000020000002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-isobutoxy-4-[(3-isobutoxy-4-nitro-benzoyl)amino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylpropoxy)-4-[[[3-(2-methylpropoxy)-4-nitrophenyl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)-4-nitro-phenyl]carbonylamino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-isobutoxy-4-[(3-isobutoxy-4-nitro-benzoyl)amino]benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H28N2O7/c1-14(2)12-31-20-11-17(23(27)30-5)6-8-18(20)24-22(26)16-7-9-19(25(28)29)21(10-16)32-13-15(3)4/h6-11,14-15H,12-13H2,1-5H3,(H,24,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ILJVPKAGGUAOAT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.18965124 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC1=C(C=CC(=C1)C(=O)OC)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OCC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC1=C(C=CC(=C1)C(=O)OC)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.18965124 32 0 0 0 0 0 0 0 1 -1