58264600 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 8 8 8 8 8 8 8 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 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 24 24 24 25 25 25 26 26 26 21 25 20 22 41 23 42 21 22 23 9 10 15 12 14 11 27 17 20 13 28 16 22 18 29 19 30 18 21 19 23 31 32 24 33 34 35 26 36 37 38 39 40 1 1 2 1 1 1 1 2 2 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 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 3.732 9.7942 7.1962 11.5263 4.5981 5.4641 10.6603 8.0622 7.1962 8.0622 8.9282 7.1962 6.3301 6.3301 8.9282 5.4641 9.7942 5.4641 9.7942 8.9282 4.5981 6.3301 10.6603 8.0622 2.866 2 7.5252 7.7331 6.3301 8.9282 4.9272 10.3312 7.7522 7.5252 8.3722 3.2646 2.4675 1.69 1.4631 2.31 7.1962 12.0632 0.94 -3.56 2.94 -1.56 2.44 2.94 -3.06 -0.56 -0.06 -1.56 -2.06 0.94 1.44 -0.56 -0.06 0.94 -1.56 -0.06 -0.56 -3.06 1.44 2.44 -2.06 -3.56 1.44 0.94 -1.87 1.25 -1.18 0.56 -0.37 -0.25 -3.0231 -3.87 -4.0969 1.915 1.915 1.4769 0.63 0.4031 3.56 -1.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 16 17 10 15 12 14 11 17 13 16 18 19 18 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 570 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A098023208800006008802A0D208000200002400000888010008C808263280351882710024C00108B987CBC8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-4-(3-carboxy-4-ethoxycarbonyl-phenyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-4-(3-carboxy-4-ethoxycarbonylphenyl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-4-(3-carboxy-4-ethoxycarbonylphenyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-4-(3-carboxy-4-ethoxycarbonylphenyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-carboxy-4-ethoxycarbonyl-phenyl)-2-ethanoyl-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyl-4-(4-carbethoxy-3-carboxy-phenyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H16O7/c1-3-26-19(25)14-7-5-12(9-16(14)18(23)24)11-4-6-13(17(21)22)15(8-11)10(2)20/h4-9H,3H2,1-2H3,(H,21,22)(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BXRUZOFSLIGQCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.08960285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H16O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(C=C(C=C1)C2=CC(=C(C=C2)C(=O)O)C(=O)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.08960285 26 0 0 0 0 0 0 0 1 -1