10142068 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 66 67 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 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 12 13 13 13 14 14 15 15 16 16 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 27 27 28 28 29 30 30 31 31 32 32 33 33 34 35 35 35 36 14 18 20 35 26 37 67 37 9 9 26 30 60 34 11 12 38 39 13 40 41 14 42 43 15 44 45 46 47 22 23 17 19 48 49 21 24 20 25 26 50 51 21 52 27 54 28 55 25 53 56 29 57 29 58 59 31 32 33 61 36 62 34 37 36 63 64 65 66 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 10.6603 8.9282 5.4641 5.4641 3.732 2 2.866 6.3301 2.866 13.2583 14.1244 12.3923 14.9904 11.5263 15.8564 7.1962 8.0622 9.7942 7.1962 8.9282 8.0622 15.8564 16.7224 8.9282 9.7942 6.3301 16.7224 17.5885 17.5885 5.4641 5.4641 4.5981 4.5981 3.732 8.0622 3.732 4.5981 13.6569 12.8598 13.7258 14.5229 11.9938 12.7908 15.3889 14.5919 11.9248 11.1278 6.5856 6.9841 7.8067 7.4082 7.5252 8.9282 15.3195 16.7224 10.3312 16.7224 18.1254 18.1254 6.8671 6.001 4.5981 7.7522 7.5252 8.3722 3.1951 5.4641 -3.56 -4.56 -0.56 4.44 4.44 2.44 3.94 0.94 2.94 -3.06 -3.56 -3.56 -3.06 -3.06 -3.56 -1.56 -2.06 -3.06 -0.56 -3.56 -3.06 -4.56 -3.06 -1.56 -2.06 -0.06 -5.06 -3.56 -4.56 1.44 2.44 0.94 2.94 2.44 -5.06 1.44 3.94 -2.585 -2.585 -4.035 -4.035 -4.035 -4.035 -2.585 -2.585 -2.585 -2.585 -1.4523 -2.1426 -0.6677 0.0226 -3.37 -0.94 -4.87 -2.44 -1.75 -5.68 -3.25 -4.87 1.25 2.75 0.32 -4.5231 -5.37 -5.5969 1.13 5.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 17 18 18 20 22 23 24 27 28 30 30 31 32 33 34 22 23 21 24 20 25 21 27 28 25 29 29 31 32 33 36 34 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 722 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00140800000C0CA1980232CE82D04600890225D25B0082080025220028880106ECCA0D263AC4B59B8679AAE6D411CAF9C7BCC8F08E20008140000240004001028000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitro-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]-1-oxopropyl]amino]-2-nitrobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitrobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitrobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitro-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitro-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H30N2O7/c1-36-26-18-21(11-15-25(26)37-17-7-3-6-10-20-8-4-2-5-9-20)12-16-27(31)29-22-13-14-24(30(34)35)23(19-22)28(32)33/h2,4-5,8-9,11,13-15,18-19H,3,6-7,10,12,16-17H2,1H3,(H,29,31)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NUAVXBDWSJTEAK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.20530130 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H30N2O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)CCC(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)OCCCCCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)CCC(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)OCCCCCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.20530130 37 0 0 0 0 0 0 0 1 -1