444732 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 8 8 8 7 7 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 2 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 22 5 44 11 18 19 22 43 7 9 10 23 8 12 13 16 24 25 26 27 14 15 14 28 15 29 30 31 17 20 32 33 34 35 36 37 38 39 40 21 41 22 42 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 6 7 9 10 23 1 1 9 6 24 16 17 20 1 1 20 16 41 21 42 22 2 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 2 4.5981 6.3301 2.866 6.3301 3.732 2.866 2.866 3.732 4.5981 2.866 3.732 2 3.732 2 4.5981 5.4641 2 3.732 4.5981 5.4641 5.4641 3.732 3.1951 4.2881 5.135 4.9081 4.269 1.4631 4.269 1.4631 5.1541 6.001 5.7741 1.69 1.4631 2.31 3.422 4.269 4.042 4.0611 6.001 6.8671 6.8671 -0.405 4.095 5.095 -4.905 4.095 -0.405 -0.905 -1.905 0.595 -0.905 -3.905 -2.405 -2.405 -3.405 -3.405 1.095 0.595 -5.405 -5.405 2.095 2.595 3.595 -1.025 0.905 -1.4419 -1.215 -0.3681 -2.095 -2.095 -3.715 -3.715 0.0581 0.285 1.1319 -4.8681 -5.715 -5.9419 -5.9419 -5.715 -4.8681 2.405 2.285 3.785 5.405 5 8 8 8 8 8 8 6 8 8 11 11 12 13 10 12 13 14 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000000000000000000000000000000000000000300000000000000000010000001E00140800000D0C81980432C0835000008802A55250008200002502002888010864C8082032C0959184210860900048C9871889C09E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,4-dienehydroxamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>,6<I>R</I>)-7-[4-(dimethylamino)phenyl]-<I>N</I>-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-N-oxidanyl-7-oxidanylidene-hepta-2,4-dienamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-7-keto-4,6-dimethyl-hepta-2,4-dienehydroxamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTKIYFITIVXBLE-QEQCGCAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.16304257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](/C=C(\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.16304257 22 1 1 0 2 2 0 0 1 -1