68840385 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 9 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 30 32 33 33 33 34 34 34 21 19 24 30 33 31 34 26 32 7 8 12 35 9 36 37 10 38 39 11 40 41 11 42 43 44 45 13 14 15 46 16 47 17 48 17 49 18 19 20 21 22 50 23 23 51 52 25 28 26 27 29 30 53 32 54 31 55 31 56 57 58 59 60 61 62 1 1 1 1 1 1 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 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 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 61 62 8.1254 6.3819 2.9014 2.9014 6.3934 3.7435 2.8833 3.7319 2.0116 2.8602 2 4.6152 4.6268 5.4754 5.4986 6.3472 6.3588 7.2305 7.2421 8.0907 8.1138 8.9624 8.974 6.3934 5.4995 5.4995 4.6335 7.2995 4.6335 3.7674 3.7674 7.2995 2.9014 2.9014 3.7507 2.4903 3.2873 4.3437 3.9372 1.3998 1.8063 3.2532 2.4562 1.7812 1.3907 4.0935 5.4683 5.5057 6.8805 8.0835 9.4957 9.5145 4.6335 7.8352 4.6335 7.8352 3.5214 2.9014 2.2814 2.2814 2.9014 3.5214 -1.4424 -0.4625 -1.4971 -3.4971 -3.5318 3.0072 2.4972 4.0072 2.9872 4.4971 3.9871 2.5173 1.5173 3.0272 1.0274 2.5373 1.5374 1.0474 0.0475 1.5574 -0.4425 1.0674 0.0675 -1.4624 -1.9971 -2.9971 -1.4971 -1.9763 -3.4971 -1.9971 -2.9971 -3.0179 -0.4971 -4.4971 2.3873 2.0177 2.0269 3.9066 4.5922 3.0878 2.4022 4.9766 4.9674 4.5672 3.8724 1.2011 3.6472 0.4074 2.8535 2.1774 1.3836 -0.2363 -0.8771 -1.6642 -4.1171 -3.33 -0.4971 0.1229 -0.4971 -4.4971 -5.1171 -4.4971 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 12 13 14 15 16 18 18 19 20 21 22 24 24 25 25 26 27 28 29 30 26 32 13 14 15 16 17 17 19 20 21 22 23 23 25 28 26 27 29 30 32 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 621 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A31000000000000000000000000000000000000003C60C1820000000000B1F400001F00000000000D0CC19E0E3EC6F2081400A0033467440082882031222008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0FF0EE0400102000A4000C080020400148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-cyclohexylphenyl)-6-fluoro-phenoxy]-6,7-dimethoxy-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-cyclohexylphenyl)-6-fluorophenoxy]-6,7-dimethoxyquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-cyclohexylphenyl)-6-fluorophenoxy]-6,7-dimethoxyquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-cyclohexylphenyl)-6-fluorophenoxy]-6,7-dimethoxyquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-cyclohexylphenyl)-6-fluoranyl-phenoxy]-6,7-dimethoxy-quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(4-cyclohexylphenyl)-6-fluoro-phenoxy]-6,7-dimethoxy-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H28FNO3/c1-32-27-17-23-25(18-28(27)33-2)31-16-15-26(23)34-29-22(9-6-10-24(29)30)21-13-11-20(12-14-21)19-7-4-3-5-8-19/h6,9-19H,3-5,7-8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NBHIODCDDWCSMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.20532192 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H28FNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=CC=C3F)C4=CC=C(C=C4)C5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=CC=C3F)C4=CC=C(C=C4)C5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.20532192 34 0 0 0 0 0 0 0 1 -1