70143296 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 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 3 3 4 4 5 5 6 6 6 7 7 7 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 31 32 32 33 33 9 11 8 29 54 30 55 34 56 8 9 12 8 10 11 13 14 15 35 16 36 17 37 18 38 19 39 17 40 41 20 42 20 43 44 23 25 26 24 27 28 24 45 46 30 47 29 48 32 49 33 50 31 31 51 34 52 34 53 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 23 21 45 24 46 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 45 46 47 48 49 50 51 52 53 54 55 56 3.2018 3.2018 5.065 1.6009 4.199 2.3358 4.0678 3.2018 2.3358 4.9338 4.0678 1.4418 1.4418 4.9338 5.7998 0.5357 0.5357 5.7998 6.6659 6.6659 3.3329 4.199 3.3329 4.199 2.4669 4.199 3.3329 5.065 4.199 2.4669 3.3329 3.3329 5.065 4.199 4.6047 1.449 1.449 4.3969 5.7998 0 0 5.7998 7.2028 7.2028 2.796 4.7359 1.93 4.7359 2.796 5.6019 3.3329 2.796 5.6019 5.065 1.6009 4.7359 11.0959 14.0959 0.62 0.62 8.12 12.5959 12.5959 13.0959 11.5959 13.0959 11.5959 13.1305 11.0612 14.0959 12.5959 12.6167 11.5751 14.5959 13.0959 14.0959 2.62 5.12 3.62 4.12 2.12 2.12 5.62 5.62 1.12 1.12 0.62 6.62 6.62 7.12 11.2859 13.7505 10.4413 14.4059 11.9759 12.9288 11.263 15.2159 12.7859 14.4059 3.93 3.81 2.43 2.43 5.31 5.31 0 6.93 6.93 0 0 8.43 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 6 6 6 7 7 9 10 10 12 13 14 15 16 18 19 21 21 22 22 25 26 27 28 29 30 32 33 9 11 8 9 12 8 11 13 14 15 16 17 18 19 17 20 20 25 26 27 28 30 29 32 33 31 31 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 572 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000000000000000000000000000000000003060C1820000000000815400001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788E8F48E20000108000800004000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;3-phenylchromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;3-phenylchromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol;isoflavone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10O2.C14H12O3/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-10H;1-9,15-17H/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBRRSEMZEPKCNV-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.14672380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H22O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.14672380 34 0 0 0 1 1 0 0 2 -1