5315472 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 8 8 8 8 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 8 9 22 38 23 39 8 9 24 25 10 14 16 11 15 17 12 13 12 26 13 27 28 29 18 30 19 31 20 32 21 33 22 34 23 35 22 36 23 37 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 10 6 26 12 28 8 2 1 11 7 27 13 29 9 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 2.866 3.732 2.866 8.9282 4.5981 2.866 6.3301 3.732 4.5981 2.866 5.4641 3.732 5.4641 3.732 6.3301 2 7.1962 3.732 7.1962 2 8.0622 2.866 8.0622 4.8101 5.2087 2.3291 4.9272 4.269 6.001 4.269 5.7932 1.4631 7.1962 4.269 7.1962 1.4631 8.5991 2.3291 8.9282 0.595 2.095 -5.405 5.095 0.595 -2.405 3.595 0.095 1.595 -1.405 3.095 -0.905 2.095 -2.905 4.595 -2.905 3.095 -3.905 5.095 -3.905 3.595 -4.405 4.595 0.0124 0.7027 -1.095 3.405 -1.215 1.785 -2.595 4.905 -2.595 2.475 -4.215 5.715 -4.215 3.285 -5.715 5.715 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 15 16 17 18 19 20 21 14 16 15 17 18 19 20 21 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 408 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003006800002008802A05200000200002020000888010608C80826328A111280700024C01108998780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>E</I>,6<I>E</I>)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PREBVFJICNPEKM-YDWXAUTNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10485899 23 0 0 0 2 2 0 0 1 -1