70588376 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 20 14 19 36 19 5 12 14 21 8 9 7 10 11 13 22 23 10 24 11 25 26 27 28 29 30 15 16 19 17 31 18 32 20 33 20 34 35 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 4 5 12 14 21 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 6.3301 6.3301 4.5981 4.5981 4.5981 4.5981 4.5981 5.4641 3.732 5.4641 3.732 3.732 3.732 5.4641 3.732 2.866 2.866 2 5.4641 2 4.5981 4.8101 5.2087 6.001 3.1951 6.001 3.1951 4.042 3.1951 3.422 4.269 2.866 2.866 1.4631 1.4631 6.3301 1.69 3.69 3.69 1.69 0.69 -1.31 -2.31 0.19 0.19 -0.81 -0.81 2.19 -2.81 2.19 -3.81 -2.31 -4.31 -2.81 3.19 -3.81 2.31 -2.8926 -2.2023 0.5 0.5 -1.12 -1.12 2.7269 2.5 1.6531 -4.12 -1.69 -4.93 -2.5 -4.12 4.31 3 8 8 8 8 8 8 8 8 8 8 8 8 4 5 5 6 6 8 9 13 13 15 16 17 18 12 8 9 10 11 10 11 15 16 17 18 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 336 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000D048098003208800002008802A0D2080202000020000008880140008808203280151080600024800008880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-benzylphenyl)-2-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-3-[4-(phenylmethyl)phenyl]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-benzylphenyl)-2-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-benzylphenyl)-2-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxidanylidene-3-[4-(phenylmethyl)phenyl]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-benzylphenyl)-2-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16O3/c1-12(16(18)17(19)20)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JSNVFRABBOZCBU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)CC2=CC=CC=C2)C(=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)CC2=CC=CC=C2)C(=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.109944368 20 1 0 1 0 0 0 0 1 -1