24818332 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 16 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 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 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 17 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 11 27 10 30 16 17 14 32 56 32 9 10 11 9 12 14 33 13 34 35 13 36 37 19 18 20 22 18 23 21 38 39 40 20 41 42 25 26 24 43 24 44 45 28 46 29 47 32 48 49 31 50 31 51 52 53 54 55 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 19 14 41 20 42 15 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 5.135 7.7331 12.0632 6.8671 2.5369 3.403 6.8671 7.7331 6.8671 7.7331 6.001 8.5991 8.5991 7.7331 9.4651 11.1972 12.9292 10.3312 8.5991 8.5991 13.7953 9.4651 11.1972 10.3312 13.7953 14.6613 4.269 14.6613 15.5273 8.5991 15.5273 3.403 6.3301 5.6025 6.3996 9.136 9.136 13.3278 12.5307 10.3312 9.136 8.0622 8.9282 11.7341 10.3312 13.2583 14.6613 3.8705 4.6675 14.6613 16.0643 8.2891 9.136 8.9091 16.0643 2 -2 -3.5 2 1 -2.5 -1 -2 -0.5 -1 -2.5 -2.5 -1 -2 0.5 2.5 2.5 2.5 2 1 2 2 3.5 3.5 4 1 2.5 -2.5 0.5 2 -4 1 -2 -0.69 -2.975 -2.975 -0.69 -2.31 2.975 2.975 1.38 0.69 2.31 3.81 3.81 4.62 0.69 3.12 -2.975 -2.975 -0.12 2.31 -4.5369 -4.31 -3.4631 0.69 -2.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 12 15 15 16 16 21 21 22 23 25 26 28 29 9 10 9 12 13 13 18 22 18 23 25 26 24 24 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07838004000000000000000000000000000000000003060C0000000000000015000001A04000800000C04A4D802B20E800006088802A0D208000208002420100888010608C80C2632A4351A823920A4C01128A98788CCF0CE20000300000800004000060000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-[(E)-3-(3-benzyloxyphenyl)prop-2-enoyl]-2-methoxy-phenyl]methylsulfanyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-methoxy-5-[(E)-1-oxo-3-(3-phenylmethoxyphenyl)prop-2-enyl]phenyl]methylthio]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-methoxy-5-[(<I>E</I>)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-methoxy-5-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-methoxy-5-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-[(E)-3-(3-benzoxyphenyl)acryloyl]-2-methoxy-benzyl]thio]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H24O5S/c1-30-25-13-11-21(15-22(25)17-32-18-26(28)29)24(27)12-10-19-8-5-9-23(14-19)31-16-20-6-3-2-4-7-20/h2-15H,16-18H2,1H3,(H,28,29)/b12-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ARMMUHBKBQDJQN-ZRDIBKRKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.13444504 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H24O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C(=O)C=CC2=CC(=CC=C2)OCC3=CC=CC=C3)CSCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)OCC3=CC=CC=C3)CSCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.13444504 32 0 0 0 1 1 0 0 1 -1