20601788 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 61 62 63 64 65 8 8 8 8 8 8 8 7 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 1 1 1 6 -1 9 1 1 1 2 2 3 4 4 5 6 7 8 8 8 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 24 25 25 26 26 27 27 27 28 29 31 31 32 32 33 33 34 34 35 36 12 17 22 23 30 37 65 37 9 9 30 31 61 35 11 13 16 38 12 39 40 14 41 15 42 43 15 44 45 46 47 48 49 50 18 19 20 51 21 52 22 53 22 54 25 26 27 28 29 28 57 29 58 30 55 56 59 60 32 33 34 37 36 62 35 63 36 64 1 1 1 1 2 1 1 2 1 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 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 11 13 16 38 3 1 12 1 11 14 41 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 9.4651 9.4651 6.8671 2.5369 3.403 6.001 4.269 5.135 5.135 12.0632 11.1972 10.3312 12.0632 10.3312 11.1972 12.9292 9.4651 8.5991 10.3312 8.5991 10.3312 9.4651 8.5991 6.8671 7.7331 8.5991 6.001 6.8671 7.7331 6.001 5.135 4.269 6.001 4.269 5.135 6.001 3.403 12.6002 10.7987 11.5957 9.7942 12.6738 12.2753 10.1191 9.7206 11.5957 10.7987 12.6192 13.4662 13.2392 8.0622 10.8681 8.0622 10.8681 5.789 5.3905 7.7331 9.136 6.3301 7.7331 4.5981 6.538 3.732 6.538 2 5 1 -2.5 -4 -2.5 -7 -7 -2.5 -6.5 5.5 5 5.5 6.5 6.5 7 5 4 3.5 3.5 2.5 2.5 2 0.5 -0.5 1 -0.5 -1 0.5 -1 -2 -3.5 -4 -4 -5 -5.5 -5 -3.5 5.81 4.525 4.525 5.81 6.3923 7.0826 7.0826 6.3923 7.475 7.475 4.4631 4.69 5.5369 3.81 3.81 2.19 2.19 -0.4174 -1.1077 1.62 -0.81 0.81 -1.62 -2.19 -3.69 -5.31 -5.31 -3.69 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 12 17 17 18 19 20 21 23 23 24 24 25 26 31 31 32 33 34 35 16 1 18 19 20 21 22 22 25 26 28 29 28 29 32 33 34 36 35 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 771 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003060C1800000000000015000001E00140800000D1CA1980232CE82D04600890225D25B00820800252200288801066CCA0C263AC4B59B8679A8E6D411C8F9C7FCC8B08E21008040000200004201028000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[4-[4-(3-methylcyclohexoxy)phenoxy]phenyl]acetyl]amino]-5-nitro-benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]-1-oxoethyl]amino]-5-nitrobenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]acetyl]amino]-5-nitrobenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]acetyl]amino]-5-nitrobenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-[4-(3-methylcyclohexyl)oxyphenoxy]phenyl]ethanoylamino]-5-nitro-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[4-[4-(3-methylcyclohexoxy)phenoxy]phenyl]acetyl]amino]-5-nitro-benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H28N2O7/c1-18-3-2-4-24(15-18)37-23-12-10-22(11-13-23)36-21-8-5-19(6-9-21)16-27(31)29-26-14-7-20(30(34)35)17-25(26)28(32)33/h5-14,17-18,24H,2-4,15-16H2,1H3,(H,29,31)(H,32,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QTEVHRBQOHQXEE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.18965124 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H28N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCCC(C1)OC2=CC=C(C=C2)OC3=CC=C(C=C3)CC(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCCC(C1)OC2=CC=C(C=C2)OC3=CC=C(C=C3)CC(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.18965124 37 2 0 2 0 0 0 0 1 -1