12639811 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 18 18 19 19 20 6 7 9 17 34 17 8 9 11 8 12 14 17 21 22 10 15 16 13 23 13 24 25 26 27 28 18 29 19 30 20 31 20 32 33 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 1 17 14 21 2 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 3.732 4.5981 2.866 2 5.4641 4.5981 3.732 4.5981 5.4641 6.3301 6.3301 5.4641 6.3301 4.5981 6.3301 7.1962 2.866 7.1962 8.0622 8.0622 4.269 4.0611 6.8671 5.4641 6.8671 4.2881 5.135 4.9081 5.7932 7.1962 7.1962 8.5991 8.5991 2.3291 -1.095 2.405 -3.595 -2.095 0.905 -0.595 -2.095 0.405 1.905 2.405 0.405 -1.095 -0.595 -2.595 3.405 1.905 -2.595 3.905 2.405 3.405 -1.785 0.715 0.715 -1.715 -0.905 -3.1319 -2.905 -2.0581 3.715 1.285 4.525 2.095 3.715 -3.905 8 8 8 8 6 8 8 8 8 8 8 8 8 5 5 6 6 7 10 10 11 12 15 16 18 19 8 11 8 12 1 15 16 13 13 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263284351E827920A4C0110BA9878AC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(3-benzoylphenoxy)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(3-benzoylphenoxy)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-(3-benzoylphenoxy)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(3-benzoylphenoxy)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[3-(phenylcarbonyl)phenoxy]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-(3-benzoylphenoxy)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14O4/c1-11(16(18)19)20-14-9-5-8-13(10-14)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YGXYIWJVXOILPG-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)OC1=CC=CC(=C1)C(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C(=O)O)OC1=CC=CC(=C1)C(=O)C2=CC=CC=C2 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 2021.05.07 270.08920892 20 1 1 0 0 0 0 0 1 -1