69909156 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 8 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 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 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 15 15 17 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 9 13 12 49 10 16 55 25 57 21 9 10 12 10 11 13 14 18 19 15 36 16 37 16 38 20 21 39 40 22 41 23 42 26 27 24 25 43 25 44 28 29 30 45 31 46 33 47 34 48 32 50 32 51 52 35 53 35 54 56 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 3.5301 1.7817 3.5301 0 7.8602 2.8996 2.6641 4.3961 2.6641 3.5301 5.2622 1.7702 4.3961 1.7702 0.8641 0.8641 4.6316 6.1282 5.2622 4.6316 3.7656 6.9942 6.1282 3.7656 6.9942 5.4976 3.7656 4.6316 2.8996 5.4976 3.7656 4.6316 4.6316 2.8996 3.7656 4.9331 1.7773 0.3284 4.8437 5.2422 6.1282 4.7252 7.5312 6.1282 6.0346 3.2286 5.1685 2.3626 1.2484 6.0346 3.2286 4.6316 5.1685 2.3626 0.0024 3.7656 8.3972 0.6546 3.6892 3.6546 0.6305 4.1546 10.9056 2.1546 2.1546 1.1546 2.6546 2.6546 2.6893 1.1546 0.62 2.1754 1.1338 10.9056 2.1546 3.6546 11.9056 10.4056 2.6546 4.1546 9.4056 3.6546 12.4056 12.4056 8.9056 8.9056 13.4056 13.4056 13.9056 7.9056 7.9056 7.4056 0.8446 0 2.4875 10.323 11.0132 1.5346 3.9646 2.3446 4.7746 12.0956 12.0956 9.2156 9.2156 4.0054 13.7156 13.7156 14.5256 7.5956 7.5956 0.0105 6.7856 3.8446 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 8 9 11 11 12 14 15 18 19 20 20 22 23 24 24 26 27 28 29 30 31 33 34 9 13 9 10 12 10 13 14 18 19 15 16 16 22 23 26 27 25 25 28 29 30 31 33 34 32 32 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 608 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000000000000000000000000000000000003060C1820000000000815400001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;1,2-diphenylethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;1,2-diphenylethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;1,2-diphenylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;1,2-diphenylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2-diphenylethanone;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 deoxybenzoin;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10O5.C14H12O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-7,16-18H;1-10H,11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BEJHJDSFNFGXTQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.14163842 35 0 0 0 0 0 0 0 2 -1