51040 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 45 8 8 8 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 1 1 1 1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 23 23 23 14 16 22 23 5 6 7 8 9 10 24 25 26 27 28 29 30 31 32 12 33 13 34 12 13 14 35 36 15 16 37 38 17 18 19 20 39 21 40 22 41 22 42 43 44 45 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 45 7.1962 6.3301 2 6.3301 6.3301 6.3301 7.3301 5.3301 7.1962 5.4641 6.3301 7.1962 5.4641 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2.866 2.866 2 6.9501 6.3301 5.7101 7.3301 7.9501 7.3301 5.3301 4.7101 5.3301 7.7331 4.9272 7.7331 4.9272 5.252 4.8535 5.135 3.732 3.732 2.3291 1.38 2 2.62 -0.75 -2.25 -3.75 3.75 2.75 4.75 3.75 3.75 2.25 2.25 0.75 1.25 1.25 -0.25 -0.75 -1.75 -2.25 -3.25 -1.75 -3.75 -2.25 -3.25 -4.75 4.75 5.37 4.75 3.13 3.75 4.37 4.37 3.75 3.13 2.56 2.56 0.94 0.94 -0.1674 -0.8577 -3.56 -1.13 -4.37 -1.94 -4.75 -5.37 -4.75 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 11 11 17 17 18 19 20 21 9 10 12 13 12 13 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000000000E048098023206800004008802A05200000208002420000888010608C80C26328C351A80312024C01108A98788CCE0CFE000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-<I>tert</I>-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNEFYCZVKIDDMS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.15689456 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.15689456 23 0 0 0 0 0 0 0 1 -1