9952916 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 68 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 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 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 22 22 23 23 25 25 26 26 27 27 28 29 29 29 19 21 21 24 24 21 22 6 7 30 31 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 44 45 15 46 47 16 48 49 17 50 51 18 52 53 19 54 55 20 56 57 58 59 60 61 62 23 26 24 25 27 63 28 64 28 29 65 66 67 68 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 61 62 63 64 65 66 67 68 7.2622 6.3961 5.5301 5.5301 14.1904 15.0564 13.3244 15.9224 12.4583 16.7885 11.5923 17.6545 10.7263 18.5205 9.8602 19.3865 8.9942 20.2526 8.1282 21.1186 6.3961 4.6641 4.6641 5.5301 3.7702 3.7702 2.8641 2.8641 2 14.5889 13.7919 14.6579 15.4549 12.9258 13.7229 16.321 15.5239 12.8569 12.0598 16.3899 17.187 11.1938 11.9908 18.053 17.256 11.1248 10.3278 18.122 18.919 9.4617 10.2588 19.7851 18.988 9.3928 8.5957 19.854 20.6511 7.7297 8.5267 21.4286 21.6555 20.8086 3.7773 3.7773 2.3284 1.6879 1.4643 2.3121 1.4827 -0.0173 -1.5173 1.4827 1.4827 0.9827 0.9827 1.4827 1.4827 0.9827 0.9827 1.4827 1.4827 0.9827 0.9827 1.4827 1.4827 0.9827 0.9827 1.4827 0.9827 0.9827 -0.0173 -0.5173 -0.552 1.5173 -0.0381 1.0035 -0.5415 1.9576 1.9576 0.5077 0.5077 0.5077 0.5077 1.9576 1.9576 1.9576 1.9576 0.5077 0.5077 0.5077 0.5077 1.9576 1.9576 1.9576 1.9576 0.5077 0.5077 0.5077 0.5077 1.9576 1.9576 1.9576 1.9576 0.5077 0.5077 0.5077 0.5077 0.9457 1.7927 2.0196 -1.172 2.1373 1.3156 -0.0057 -0.8535 -1.0772 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 22 22 23 23 25 26 27 21 24 21 22 23 26 24 25 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3000000000000000000000000000000000000000304000000000000000810000001E00000000000C08A1980232C882000400A80224D24C00820000240200088801006CC818263A80B599A0318066C0010CE9C798C8E08E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-cetyloxy-6-methyl-3,1-benzoxazin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVCQKIKWYUURMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.29299411 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H39NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.29299411 29 0 0 0 0 0 0 0 1 -1