70495205 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 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 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 4 4 5 6 6 6 7 7 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 26 26 27 27 8 9 10 16 17 28 52 28 8 11 12 9 10 29 30 14 31 32 33 34 18 35 36 13 37 15 17 15 38 39 19 20 24 25 40 22 41 23 42 22 23 26 43 44 45 46 47 48 49 27 50 28 51 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 26 21 50 27 28 51 3 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 12.0632 8.5991 16.3933 2.5369 3.403 13.7953 10.3312 12.9292 11.1972 9.4651 13.7953 14.6613 14.6613 12.9292 13.7953 7.7331 15.5273 14.6613 6.8671 7.7331 6.001 6.001 6.8671 15.5273 14.6613 5.135 4.269 3.403 10.7297 9.9326 10.7987 11.5957 9.0666 9.8637 13.5832 13.1847 15.1982 12.3923 13.7953 15.1982 6.8671 8.27 5.4641 6.8671 14.9073 15.5273 16.1473 15.1982 14.1244 5.135 4.269 2 0.25 0.25 -1.25 -1.25 -2.75 0.25 0.25 -0.25 -0.25 -0.25 1.25 -0.25 -1.25 -1.25 -1.75 -0.25 -1.75 1.75 0.25 -1.25 -1.25 -0.25 -1.75 -2.75 2.75 -1.75 -1.25 -1.75 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 1.8326 1.1423 0.06 -1.56 -2.37 1.44 0.87 -1.56 0.06 -2.37 -2.75 -3.37 -2.75 3.06 3.06 -2.37 -0.63 -1.56 8 8 8 8 8 8 8 8 8 8 8 8 1 6 6 8 12 13 14 16 16 19 20 21 21 26 8 12 14 13 15 15 19 20 22 23 22 23 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80C263284351A823920A5C01108B98788CCE0CE20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(4-acetyl-2-allyl-phenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(4-acetyl-2-prop-2-enylphenoxy)propoxy]phenyl]-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(4-acetyl-2-prop-2-enylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(4-acetyl-2-prop-2-enylphenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(4-ethanoyl-2-prop-2-enyl-phenoxy)propoxy]phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[3-(4-acetyl-2-allyl-phenoxy)propoxy]phenyl]acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H24O5/c1-3-5-20-16-19(17(2)24)9-12-22(20)28-15-4-14-27-21-10-6-18(7-11-21)8-13-23(25)26/h3,6-13,16H,1,4-5,14-15H2,2H3,(H,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SSZNHCUJPNPGST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.16237386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H24O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OCCCOC2=CC=C(C=C2)C=CC(=O)O)CC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)OCCCOC2=CC=C(C=C2)C=CC(=O)O)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.16237386 28 0 0 0 1 0 1 0 1 -1