54580399 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 46 47 48 49 50 51 52 53 54 55 56 57 58 9 8 8 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 27 27 27 28 28 29 30 30 31 31 32 32 33 29 22 26 34 58 34 26 28 54 8 9 11 12 14 35 36 10 15 13 16 37 38 39 40 41 42 14 17 43 18 44 19 45 20 21 19 22 46 23 47 24 48 26 25 49 25 50 27 51 52 53 29 30 31 32 55 33 56 33 57 34 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 8.1359 6.3923 7.268 12.4641 11.6038 8.1282 2.866 2 3.732 3.732 2.366 3.366 2.866 2 4.626 4.626 2.866 5.5321 5.5321 2 3.732 6.3961 2 3.732 2.866 7.2641 2.866 8.9961 9 9.8602 9.8679 10.7282 10.732 11.6 1.3894 1.788 1.8291 2.056 2.903 2.8291 3.676 3.903 1.4631 4.6188 4.6188 6.0678 1.4631 4.269 1.4631 4.269 3.486 2.866 2.246 8.1258 9.8578 9.8703 11.2639 13.0022 -0.5188 -3.5121 -1.0154 -1.0355 0.4679 -2.5188 -2.4879 -1.9879 -1.9879 -0.9879 -3.354 -3.354 -0.4879 -0.9879 -2.5226 -0.4533 0.5121 -2.0087 -0.9671 1.0121 1.0121 -2.5121 2.0121 2.0121 2.5121 -2.0154 3.5121 -2.0221 -1.0221 -2.5254 -0.5254 -2.0288 -1.0288 -0.5321 -1.8803 -2.5705 -3.044 -3.8909 -3.664 -3.664 -3.8909 -3.044 -0.6779 -3.1426 0.1667 -0.655 0.7021 0.7021 2.3221 2.3221 3.5121 4.1321 3.5121 -3.1388 -3.1454 0.0945 -2.3408 -0.7275 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 15 16 17 17 18 20 21 23 24 28 28 29 30 31 32 10 15 16 18 19 20 21 19 23 24 25 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 828 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 2 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 00000371E07A39000000000000000000000000000000000000003060C1000000000000815000001F00100800000E0C81980832C882C002008802A5D25800820000250200088801806CC8082632C095B184710864D401C8D98798D9E39FC8000200001000009000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(p-tolyl)-7H-naphthalen-2-yl]-2-oxo-acetyl]amino]-3-fluoro-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-1,2-dioxoethyl]amino]-3-fluorobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7<I>H</I>-naphthalen-2-yl]-2-oxoacetyl]amino]-3-fluorobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-2-oxoacetyl]amino]-3-fluorobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-2-oxidanylidene-ethanoyl]amino]-3-fluoranyl-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[8,8-dimethyl-5-(p-tolyl)-7H-naphthalen-2-yl]-2-keto-acetyl]amino]-3-fluoro-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H24FNO4/c1-16-4-6-17(7-5-16)20-12-13-28(2,3)22-14-18(8-10-21(20)22)25(31)26(32)30-24-11-9-19(27(33)34)15-23(24)29/h4-12,14-15H,13H2,1-3H3,(H,30,32)(H,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SLQBVZRZMZHTSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.16893641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H24FNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=O)C(=O)NC4=C(C=C(C=C4)C(=O)O)F)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=O)C(=O)NC4=C(C=C(C=C4)C(=O)O)F)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.16893641 34 0 0 0 0 0 0 0 1 -1