70660576 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 8 8 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 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 29 29 29 28 51 28 4 7 12 30 5 6 9 10 8 31 32 10 13 11 33 34 11 14 35 15 16 17 18 19 20 36 21 37 22 38 23 39 25 40 26 41 21 42 43 24 28 24 44 45 27 46 27 47 29 48 49 50 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 3 4 7 12 30 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6.9873 8.2765 6.5836 7.5298 7.5298 8.3958 6 9.2619 8.3958 6.5836 9.2619 6.273 5 8.3798 10.1719 6.9408 5.2944 4.5 4.5 9.2778 10.1799 6.6301 4.9838 5.6516 3.5 3.5 3 7.298 2 5.9711 7.9973 8.7944 9.4739 9.8725 6.391 7.8393 10.7052 7.5475 4.8804 4.81 4.81 9.2754 10.718 4.3771 5.459 3.19 3.19 2 1.38 2 7.4014 -3.6264 -2.4696 0.7138 1.0186 2.0186 0.5186 1.5186 1.0186 2.5186 2.3233 2.0186 -0.2367 1.5186 3.5601 2.5254 -0.981 -0.4429 0.6525 2.3846 4.0878 3.567 -1.9315 -1.3934 -2.1377 0.6525 2.3846 1.5186 -2.6758 1.5186 0.6176 0.0436 0.0436 0.4359 1.1262 2.9126 3.8638 2.2092 -0.8531 0.0185 0.1156 2.9215 4.7078 3.8749 -1.5213 -2.7271 0.1156 2.9215 2.1386 1.5186 0.8986 -4.0878 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 9 9 11 12 12 13 13 14 15 16 17 18 19 20 22 23 25 26 12 11 14 15 16 17 18 19 20 21 22 23 25 26 21 24 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 693 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07830000000000000000000000000000001000000003060C1000000000040815000001A00000800000D00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(p-tolyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(4-methylphenyl)-4,5-dihydro-3<I>H</I>-cyclopenta[a]naphthalen-3-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(p-tolyl)-4,5-dihydro-3H-benz[e]inden-3-yl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H22O2/c1-17-9-11-19(12-10-17)24-16-25-22-8-3-2-5-18(22)13-14-23(25)26(24)20-6-4-7-21(15-20)27(28)29/h2-12,15-16,26H,13-14H2,1H3,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FLWYAEPTXQPCGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC3=C(C2C4=CC(=CC=C4)C(=O)O)CCC5=CC=CC=C53 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC3=C(C2C4=CC(=CC=C4)C(=O)O)CCC5=CC=CC=C53 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.161979940 29 1 0 1 0 0 0 0 1 -1