69155967 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 5 35 12 17 16 20 20 6 7 11 8 25 26 9 27 28 10 29 30 10 31 32 33 34 12 13 14 15 36 16 37 16 38 18 19 21 39 22 40 24 23 41 23 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 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 5.4641 4.5981 6.3301 8.0622 6.3301 7.3301 5.8301 7.8301 6.3301 7.3301 6.3301 5.4641 7.1962 5.4641 7.1962 6.3301 3.732 2.866 3.732 7.1962 2 2.866 2 7.1962 7.2225 7.9127 5.3552 5.3552 8.3051 8.3051 6.4378 5.7475 7.9127 7.2225 4.9272 7.7331 4.9272 7.7331 2.866 4.269 1.4631 2.866 1.4631 6.5762 7.1962 7.8162 1.384 0.884 -2.116 -2.116 1.884 1.884 2.75 2.75 3.616 3.616 0.884 0.384 0.384 -0.616 -0.616 -1.116 0.384 0.884 -0.616 -2.616 0.384 -1.116 -0.616 -3.616 1.2734 1.6719 3.1485 2.3515 2.3515 3.1485 4.2266 3.8281 3.8281 4.2266 1.694 0.694 -0.926 -0.926 1.504 -0.926 0.694 -1.736 -0.926 -3.616 -4.236 -3.616 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 15 17 17 18 19 21 22 12 13 14 15 16 16 18 19 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07838000000000000000000000000000000000000003060C0000000000000014000001A00000800000C44809800320E80000600880220D208000208002020000888000608880C272284311A827A20A5C01508B80780E0FC0EA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(1-hydroxycyclohexyl)-3-phenoxy-phenyl] acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [4-(1-hydroxycyclohexyl)-3-phenoxyphenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(1-hydroxycyclohexyl)-3-phenoxyphenyl] acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(1-hydroxycyclohexyl)-3-phenoxyphenyl] acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(1-oxidanylcyclohexyl)-3-phenoxy-phenyl] ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [4-(1-hydroxycyclohexyl)-3-phenoxy-phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H22O4/c1-15(21)23-17-10-11-18(20(22)12-6-3-7-13-20)19(14-17)24-16-8-4-2-5-9-16/h2,4-5,8-11,14,22H,3,6-7,12-13H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WBDBXPBKVSSTFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.15180918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC1=CC(=C(C=C1)C2(CCCCC2)O)OC3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC1=CC(=C(C=C1)C2(CCCCC2)O)OC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.15180918 24 0 0 0 0 0 0 0 1 -1