70384031 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 5 7 16 41 13 16 6 16 26 10 11 9 12 9 13 14 27 18 28 19 29 17 30 15 17 31 21 22 32 20 33 20 34 35 23 36 24 37 25 38 25 39 40 1 1 1 1 2 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 1 6 16 26 3 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 4.5981 5.4641 5.4641 6.3301 4.5981 3.732 5.4641 6.3301 5.4641 2.866 3.732 6.3301 6.3301 7.1962 7.1962 5.4641 7.1962 2 2.866 2 7.1962 8.0622 8.0622 8.9282 8.9282 5.135 4.9272 2.866 4.269 6.3301 7.7331 7.7331 1.4631 2.866 1.4631 6.6592 8.0622 8.0622 9.4651 9.4651 6.001 -1 -3.5 2.5 -2 -2 -2.5 -0.5 1 0.5 -2 -3.5 -1 2 0.5 2.5 -2.5 -0.5 -2.5 -4 -3.5 3.5 2 4 2.5 3.5 -1.69 0.81 -1.38 -3.81 -1.62 0.81 -0.81 -2.19 -4.62 -3.81 3.81 1.38 4.62 2.19 3.81 -3.81 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 7 8 8 10 11 12 14 15 15 18 19 21 22 23 24 16 10 11 9 12 9 14 18 19 17 17 21 22 20 20 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000000000000000000000000000000000003060C0000000000000015000001A00000800000C14A09802300E800006008802A0D208020208002420000888014608C80D263284351E827920A4C0110BA9878AC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoylphenoxy)-2-phenyl-acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoylphenoxy)-2-phenylacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoylphenoxy)-2-phenylacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoylphenoxy)-2-phenylacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-2-[3-(phenylcarbonyl)phenoxy]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoylphenoxy)-2-phenyl-acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16O4/c22-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)25-20(21(23)24)16-10-5-2-6-11-16/h1-14,20H,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DIWVZZPVCBHKRX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C(=O)O)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C(=O)O)OC2=CC=CC(=C2)C(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.10485899 25 1 0 1 0 0 0 0 1 -1