2376815 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 8 8 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 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 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 28 28 28 29 29 29 12 26 28 27 29 22 47 23 48 7 8 11 9 30 31 10 32 33 12 13 12 14 15 34 35 16 36 17 37 38 39 40 18 20 19 21 22 41 23 42 24 43 25 44 26 27 26 45 27 46 49 50 51 52 53 54 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 9 7 12 13 16 36 1 1 10 8 12 14 37 17 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 45 46 47 48 49 50 51 52 53 54 4.5981 4.5981 2.866 2.866 4.5981 7.1962 6.3301 7.1962 5.4641 6.3301 8.0622 5.4641 4.5981 6.3301 8.9282 4.5981 5.4641 3.732 5.4641 5.4641 4.5981 3.732 4.5981 5.4641 3.732 4.5981 3.732 5.4641 2 5.9316 6.7287 7.8067 7.4082 7.6636 8.4607 4.0611 6.8671 9.2382 9.4651 8.6182 3.1951 6.001 6.001 4.5981 6.001 3.1951 2.3291 5.135 5.1541 6.001 5.7741 1.69 1.4631 2.31 1.095 -4.905 4.095 -3.905 5.095 -0.405 -0.905 0.595 -0.405 1.095 -0.905 0.595 -0.905 2.095 -0.405 -1.905 2.595 -2.405 3.595 -2.405 2.095 -3.405 4.095 -3.405 2.595 -3.905 3.595 -5.405 3.595 -1.38 -1.38 0.4873 1.1776 -1.38 -1.38 -0.595 2.405 -0.9419 -0.095 0.1319 -2.095 3.905 -2.095 1.475 -3.715 2.285 -3.595 5.405 -5.9419 -5.715 -4.8681 4.1319 3.285 3.0581 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 18 19 20 21 22 23 24 25 18 20 19 21 22 23 24 25 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 581 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000000000000003C6080000000000000014000001E00000800000C04C198063206830006008802A05200008208002020000888010E88C80D262A86B11A84702324C0118BB98790C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxy-phenyl)methylene]piperidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]-4-piperidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>Z</I>,5<I>E</I>)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z,5E)-1-ethyl-3,5-bis[(4-methoxy-3-oxidanyl-phenyl)methylidene]piperidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z,5E)-1-ethyl-3,5-bis(3-hydroxy-4-methoxy-benzylidene)-4-piperidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25NO5/c1-4-24-13-17(9-15-5-7-21(28-2)19(25)11-15)23(27)18(14-24)10-16-6-8-22(29-3)20(26)12-16/h5-12,25-26H,4,13-14H2,1-3H3/b17-9-,18-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UDVWXXKUVFFLEB-BUOZRGFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.17327290 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CC(=CC2=CC(=C(C=C2)OC)O)C(=O)C(=CC3=CC(=C(C=C3)OC)O)C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C/C(=C\C2=CC(=C(C=C2)OC)O)/C(=O)/C(=C\C3=CC(=C(C=C3)OC)O)/C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.17327290 29 0 0 0 2 2 0 0 1 -1