67810971 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 8 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 20 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 29 30 30 31 31 32 33 33 34 34 35 35 35 37 37 37 38 38 38 39 39 39 10 35 16 37 17 38 19 39 28 69 29 70 36 71 10 11 15 12 13 14 18 12 40 41 17 42 16 43 20 44 21 21 19 45 20 46 47 24 26 27 25 30 31 25 48 49 29 50 28 51 32 32 33 52 34 53 54 36 55 36 56 57 58 59 60 61 62 63 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 40 12 41 9 2 1 24 22 48 25 49 23 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 7.404 11.7341 8.27 9.136 3.4641 0 2.5981 9.136 10.0021 8.27 9.136 10.0021 9.136 10.8681 10.0021 10.8681 9.136 8.27 9.136 10.0021 10.0021 1.732 2.5981 1.732 2.5981 0.866 2.5981 2.5981 0.866 1.732 3.4641 1.732 1.732 3.4641 6.538 2.5981 11.7341 8.27 10.0021 8.5991 10.539 8.5991 11.405 10.539 7.7331 10.539 10.0021 1.1951 3.135 0.3291 3.135 1.1951 4.001 1.732 1.1951 4.001 6.228 6.001 6.848 12.3541 11.7341 11.1141 8.89 8.27 7.65 9.6921 10.539 10.3121 3.4641 0 3.135 4.0369 8.5369 8.5369 1.0369 1.4835 1.4835 8.9835 4.0369 6.5369 3.5369 5.0369 5.5369 7.0369 7.0369 3.5369 8.0369 8.0369 2.5369 2.0369 2.5369 8.5369 3.4835 5.9835 4.4835 4.9835 2.9835 2.9835 1.9835 1.9835 6.4835 6.4835 1.4835 7.4835 7.4835 3.5369 7.9835 9.5369 9.5369 0.5369 5.3469 5.2269 6.7269 6.7269 3.8469 2.2269 2.2269 9.1569 4.7935 4.6735 3.2935 3.2935 6.1735 6.1735 0.8635 7.7935 7.7935 4.0739 3.2269 3 9.5369 10.1569 9.5369 9.5369 10.1569 9.5369 0 0.2269 1.0739 0.8635 0.8635 9.2935 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 9 9 10 13 14 15 16 17 18 19 22 22 23 23 26 27 28 29 30 31 33 34 10 15 13 14 18 17 16 20 21 21 19 20 26 27 30 31 29 28 32 32 33 34 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C38000000000000000000000000000000000000003060C1800000000000015400001A00000800000C048098023206800006008002204200000208002020000888000608880C272286311A80702025C01508B80780E03C0E20000108000800004000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-2-(2,4-dimethoxyphenyl)vinyl]-3,5-dimethoxy-benzene;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(<I>E</I>)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxy-benzene;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-2-(2,4-dimethoxyphenyl)vinyl]-3,5-dimethoxy-benzene;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20O4.C14H12O3/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h5-12H,1-4H3;1-9,15-17H/b6-5+;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKUNOLZSQUPZSW-GERJIGKOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.21480336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H32O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)OC)OC.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 97.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.21480336 39 0 0 0 2 2 0 0 2 -1