5714141 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 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 27 27 27 28 28 28 10 19 25 20 26 23 27 24 28 7 8 29 30 9 31 32 10 11 10 12 13 33 14 34 15 17 16 18 19 35 20 36 21 37 22 38 23 24 23 39 24 40 41 42 43 44 45 46 47 48 49 50 51 52 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 8 6 10 11 13 33 1 1 9 7 10 12 14 34 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 4.8255 2.866 10.1181 4.5981 10.9316 6.3776 7.0468 5.4641 6.5468 5.5686 4.5981 6.9535 4.5981 7.948 3.732 8.5358 5.4641 8.3548 3.732 9.5303 5.4641 9.3493 4.5981 9.9371 2 11.1127 5.4641 11.3383 6.0677 6.8792 7.4616 7.5484 4.0611 6.5891 3.1951 8.2836 6.001 7.9904 6.001 9.6015 2.31 1.4631 1.69 11.1775 11.7293 11.0478 5.1541 6.001 5.7741 11.9047 11.5905 10.7719 2.4398 -2.7238 1.4832 -3.7238 3.3103 0.3694 1.1126 0.7762 1.9786 1.7707 0.2762 2.8922 -0.7238 2.9967 -1.2238 2.1877 -1.2238 3.9102 -2.2238 2.2922 -2.2238 4.0148 -2.7238 3.2058 -2.2238 1.5877 -4.2238 4.2238 -0.1675 0.005 0.6518 1.477 0.5862 3.3938 -0.9138 1.6213 -0.9138 4.4118 -2.5338 4.5812 -1.6869 -1.9138 -2.7608 0.9711 1.6525 2.2043 -4.7608 -4.5338 -3.6869 3.9716 4.7902 4.476 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 17 18 19 20 21 22 15 17 16 18 19 20 21 22 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000180000000306000000000000000014000001A00000000000C048098023206800004008802A05200000208002020000888010688C80D263284311A80302224C0110AA98788C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylene]cyclopentanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-cyclopentanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,5<I>E</I>)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]cyclopentan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]cyclopentan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-2,5-bis[(3,4-dimethoxyphenyl)methylidene]cyclopentan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-2,5-diveratrylidenecyclopentanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3/b17-11+,18-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NADUQCROZYTGPH-JYFOCSDGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.16237386 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C=C2CCC(=CC3=CC(=C(C=C3)OC)OC)C2=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/CC2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.16237386 28 0 0 0 2 2 0 0 1 -1