70396338 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 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 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 10 11 14 23 11 16 44 14 7 8 25 26 11 27 28 14 29 30 10 12 13 15 18 19 17 31 16 32 17 33 20 34 21 35 22 36 22 37 38 24 39 40 41 42 43 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 44 8.9282 3.732 8.0622 10.6603 4.5981 6.3301 7.1962 5.4641 10.6603 9.7942 8.0622 10.6603 11.5263 4.5981 9.7942 10.6603 11.5263 9.7942 11.5263 9.7942 11.5263 10.6603 2.866 2 5.9316 6.7287 7.5947 6.7976 5.8626 5.0656 12.0632 9.2573 12.0632 9.2573 12.0632 9.2573 12.0632 10.6603 2.4675 3.2646 2.31 1.4631 1.69 11.1972 0.155 0.155 -1.345 -2.845 -1.345 -0.345 0.155 0.155 0.155 -0.345 -0.345 1.155 -0.345 -0.345 -1.345 -1.845 -1.345 1.655 1.655 2.655 2.655 3.155 -0.345 0.155 -0.8199 -0.8199 0.6299 0.6299 0.6299 0.6299 -0.035 -1.655 -1.655 1.345 1.345 2.965 2.965 3.775 -0.8199 -0.8199 0.6919 0.465 -0.3819 -3.155 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 12 12 13 15 16 18 19 20 21 10 13 15 18 19 17 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 403 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888010608880C273286311A827A20A5C01508B80788E6FC0EA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O1-ethyl O5-(5-hydroxy-2-phenyl-phenyl) pentanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pentanedioic acid O1-ethyl ester O5-(5-hydroxy-2-phenylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>O</I>-ethyl 5-<I>O</I>-(5-hydroxy-2-phenylphenyl) pentanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-O-ethyl 5-O-(5-hydroxy-2-phenylphenyl) pentanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O1-ethyl O5-(5-oxidanyl-2-phenyl-phenyl) pentanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 glutaric acid O1-ethyl ester O5-(5-hydroxy-2-phenyl-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20O5/c1-2-23-18(21)9-6-10-19(22)24-17-13-15(20)11-12-16(17)14-7-4-3-5-8-14/h3-5,7-8,11-13,20H,2,6,9-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SCQRLULRANZSDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCC(=O)OC1=C(C=CC(=C1)O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCC(=O)OC1=C(C=CC(=C1)O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13107373 24 0 0 0 0 0 0 0 1 -1