5036013 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 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 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 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 16 16 17 17 17 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 27 28 28 29 29 30 12 13 15 18 31 53 31 8 15 35 16 18 41 11 19 11 18 20 14 15 21 32 14 23 17 33 34 36 24 26 27 37 38 22 39 22 40 25 42 43 25 44 28 31 45 29 46 47 48 49 30 50 30 51 52 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 4.5981 8.9282 8.9282 13.2583 12.3923 8.0622 10.6603 8.9282 9.7942 7.1962 8.9282 5.4641 3.732 6.3301 8.0622 10.6603 2.866 9.7942 9.7942 10.6603 7.1962 10.6603 5.4641 11.5263 6.3301 9.7942 2 11.5263 9.7942 10.6603 12.3923 8.3913 3.3335 4.1306 7.5252 6.3301 3.2646 2.4675 9.7942 11.1972 11.1972 7.7331 11.1972 4.9272 6.3301 9.2573 1.69 1.4631 2.31 12.0632 9.2573 10.6603 13.7953 -2.75 -3.25 1.75 3.25 1.75 -1.75 1.75 -1.25 0.25 -3.25 -0.25 -3.25 -3.25 -2.75 -2.75 2.75 -2.75 1.25 -1.75 -0.25 -4.25 -1.25 -4.25 3.25 -4.75 3.25 -3.25 4.25 4.25 4.75 2.75 0.06 -3.725 -3.725 -1.44 -2.13 -2.275 -2.275 -2.37 0.06 1.44 -4.56 -1.56 -4.56 -5.37 2.94 -2.7131 -3.56 -3.7869 4.56 4.56 5.37 2.94 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 12 16 16 19 20 21 23 24 26 28 29 11 19 11 20 14 21 14 23 24 26 22 22 25 25 28 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 625 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00100800000C0CA1980232CE82C00600880225D25800820800252200088801066CC80C263AC4B59B8679A8E6D411C8F9C7BEC8308E00000140000200000000028000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[oxo-[3-[[oxo-(3-propoxyphenyl)methyl]amino]phenyl]methyl]amino]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[(3-propoxyphenyl)carbonylamino]phenyl]carbonylamino]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H22N2O5/c1-2-13-31-19-10-6-8-17(15-19)22(27)25-18-9-5-7-16(14-18)23(28)26-21-12-4-3-11-20(21)24(29)30/h3-12,14-15H,2,13H2,1H3,(H,25,27)(H,26,28)(H,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QKCXVTGIYZEMTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.15287181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H22N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.15287181 31 0 0 0 0 0 0 0 1 -1