70636093 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 59 60 8 8 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 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 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 59 30 60 29 30 7 8 11 31 9 10 12 32 8 33 34 35 36 10 37 38 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 21 20 22 20 23 24 25 53 26 54 27 55 28 56 27 29 28 30 57 58 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6.4641 8.1962 8.1962 6.4641 11.6603 3 12.6603 12.1603 2 2.5 10.7942 3.866 9.9282 4.732 9.0622 5.5981 8.1962 6.4641 7.3301 7.3301 8.1962 6.4641 6.4641 8.1962 7.3301 7.3301 6.4641 8.1962 7.3301 7.3301 11.8207 2.8395 12.7679 13.2429 12.6352 11.6853 1.8923 1.4174 2.025 2.975 10.3957 11.1928 4.2646 3.4675 10.3267 9.5297 4.3335 5.1306 8.6636 9.4607 5.9966 5.1996 8.7331 5.9272 5.9272 8.7331 5.9272 8.7331 6.4641 8.1962 4 -4 4 -4 1 -1 1 1.866 -1 -1.866 0.5 -0.5 1 -1 0.5 -0.5 1 -1 0.5 -0.5 2 -2 1 -1 2.5 -2.5 2 -2 3.5 -3.5 0.4011 -0.4011 0.3894 1.212 2.2646 2.2646 -0.3894 -1.212 -2.2646 -2.2646 0.0251 0.0251 -0.0251 -0.0251 1.475 1.475 -1.475 -1.475 0.0251 0.0251 -0.0251 -0.0251 2.31 -2.31 0.69 -0.69 2.31 -2.31 4.62 -4.62 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 20 21 22 23 24 25 26 19 21 20 22 23 24 25 26 27 28 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 542 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000001830000000000000306000000000000000014000001A00000800000D00809800300880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-carboxy-2-(3-cyclopropylpropyl)phenyl]-3-(3-cyclopropylpropyl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30O4/c27-25(28)21-11-13-23(19(15-21)5-1-3-17-7-8-17)24-14-12-22(26(29)30)16-20(24)6-2-4-18-9-10-18/h11-18H,1-10H2,(H,27,28)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMCWMLKGFSMIKN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.21440943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1CCCC2=C(C=CC(=C2)C(=O)O)C3=C(C=C(C=C3)C(=O)O)CCCC4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1CCCC2=C(C=CC(=C2)C(=O)O)C3=C(C=C(C=C3)C(=O)O)CCCC4CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.21440943 30 0 0 0 0 0 0 0 1 -1