657220 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 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 25 25 25 26 26 26 27 27 27 28 28 28 21 23 22 24 23 24 6 7 9 8 10 11 29 30 12 31 32 13 15 14 16 33 34 35 36 37 38 17 39 18 40 19 41 20 42 21 43 22 44 21 45 22 46 25 26 27 47 48 28 49 50 51 52 53 54 55 56 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 7 9 6 10 8 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 4.5981 3.732 6.3301 2 4.5981 3.732 5.4641 2.866 4.5981 3.732 6.3301 2 5.4641 2.866 3.732 4.5981 5.4641 2.866 3.732 4.5981 4.5981 3.732 5.4641 2.866 5.4641 2.866 6.3301 2 5.0656 5.8626 3.2646 2.4675 6.6401 6.8671 6.0201 1.69 1.4631 2.31 6.001 2.3291 3.1951 5.135 6.001 2.3291 3.1951 5.135 5.252 4.8535 3.0781 3.4766 6.6401 6.8671 6.0201 1.69 1.4631 2.31 4.25 -4.25 4.25 -4.25 0.25 -0.25 -0.25 0.25 1.25 -1.25 0.25 -0.25 1.75 -1.75 1.75 -1.75 2.75 -2.75 2.75 -2.75 3.25 -3.25 4.75 -4.75 5.75 -5.75 6.25 -6.25 -0.7249 -0.7249 0.7249 0.7249 -0.2869 0.56 0.7869 0.2869 -0.56 -0.7869 1.44 -1.44 1.44 -1.44 3.06 -3.06 3.06 -3.06 6.3326 5.6423 -6.3326 -5.6423 5.7131 6.56 6.7869 -5.7131 -6.56 -6.7869 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 13 14 15 16 17 18 19 20 13 15 14 16 17 18 19 20 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C04809800320E80000400880220D208000208002020000888010608880C262284311A823A20A4C01108A80780C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-1-ethyl-2-(4-propanoyloxyphenyl)but-1-enyl]phenyl] propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanoic acid [4-[(E)-4-[4-(1-oxopropoxy)phenyl]hex-3-en-3-yl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(<I>E</I>)-4-(4-propanoyloxyphenyl)hex-3-en-3-yl]phenyl] propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-4-(4-propanoyloxyphenyl)hex-3-en-3-yl]phenyl] propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-4-(4-propanoyloxyphenyl)hex-3-en-3-yl]phenyl] propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propionic acid [4-[(E)-1-ethyl-2-(4-propionyloxyphenyl)but-1-enyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VZMLEMYJUIIHNF-QURGRASLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.19875937 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=C(CC)C1=CC=C(C=C1)OC(=O)CC)C2=CC=C(C=C2)OC(=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC/C(=C(/CC)\C1=CC=C(C=C1)OC(=O)CC)/C2=CC=C(C=C2)OC(=O)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.19875937 28 0 0 0 1 1 0 0 1 -1