10184054 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 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 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 5 -1 8 1 1 1 2 3 3 4 5 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 28 29 29 30 30 31 31 32 32 33 34 13 17 27 35 63 35 8 8 27 29 59 33 10 11 36 37 12 38 39 13 40 41 14 42 43 44 45 19 20 16 18 46 47 21 22 23 24 27 48 49 25 50 26 51 23 52 24 53 54 55 28 56 28 57 58 30 31 32 60 34 61 33 35 34 62 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 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 10.6603 5.4641 5.4641 3.732 2 2.866 6.3301 2.866 11.5263 12.3923 11.5263 12.3923 10.6603 13.2583 7.1962 8.0622 9.7942 7.1962 14.1244 13.2583 8.9282 8.0622 9.7942 8.9282 14.9904 14.1244 6.3301 14.9904 5.4641 5.4641 4.5981 4.5981 3.732 3.732 4.5981 10.9157 11.3142 13.0029 12.6044 12.1369 11.7383 11.7817 12.1803 10.0497 10.4482 6.5856 6.9841 7.8067 7.4082 14.1244 12.7214 8.9282 7.5252 10.3312 8.9282 15.5273 14.1244 15.5273 6.8671 6.001 4.5981 3.1951 5.4641 -1.31 1.69 6.69 6.69 4.69 6.19 3.19 5.19 -3.81 -4.31 -2.81 -5.31 -2.31 -5.81 0.69 0.19 -0.81 1.69 -5.31 -6.81 0.69 -0.81 0.19 -1.31 -5.81 -7.31 2.19 -6.81 3.69 4.69 3.19 5.19 4.69 3.69 6.19 -3.7023 -4.3926 -4.4177 -3.7274 -2.9177 -2.2274 -5.2023 -5.8926 -2.2023 -2.8926 0.7977 0.1074 1.5823 2.2726 -4.69 -7.12 1.31 -1.12 0.5 -1.93 -5.5 -7.93 -7.12 3.5 5 2.57 3.38 7.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 16 17 17 19 20 21 22 25 26 29 29 30 31 32 33 19 20 21 22 23 24 25 26 23 24 28 28 30 31 32 34 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00140800000C0CA1980230CE82D04600890225D25B00820800252200288801066CCA0C263AC4B59B8679A8E6D411C8F9C7BCC8E08E20008040000200004001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitro-5-[[1-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]amino]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-nitro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H28N2O6/c30-26(28-22-13-16-25(29(33)34)24(19-22)27(31)32)17-12-21-10-14-23(15-11-21)35-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-11,13-16,19H,2,5-6,9,12,17-18H2,(H,28,30)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HISBGBQWAUBNAT-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 2021.10.14 476.19473662 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H28N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCCCCOC2=CC=C(C=C2)CCC(=O)NC3=CC(=C(C=C3)[N+](=O)[O-])C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCCCCOC2=CC=C(C=C2)CCC(=O)NC3=CC(=C(C=C3)[N+](=O)[O-])C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.19473662 35 0 0 0 0 0 0 0 1 -1