70244775 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 21 8 20 16 22 40 22 6 7 23 24 9 25 26 8 10 11 14 15 13 27 12 28 13 16 29 17 30 18 31 21 19 32 19 33 34 22 35 36 37 38 39 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 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 7.1962 9.7942 8.9282 7.1962 5.4641 4.5981 6.3301 7.1962 3.732 6.3301 8.0622 8.0622 7.1962 3.732 2.866 8.9282 2.866 2 2 8.0622 8.9282 8.0622 5.8626 5.0656 4.1996 4.9966 5.7932 8.5991 7.1962 4.269 2.866 2.866 1.4631 1.4631 8.2742 8.6728 8.3082 8.9282 9.5482 8.9282 0.69 -1.81 2.69 2.69 -0.31 -0.81 -0.81 -0.31 -0.31 -1.81 -0.81 -1.81 -2.31 0.69 -0.81 -2.31 1.19 -0.31 0.69 1.19 -3.31 2.19 0.1649 0.1649 -1.285 -1.285 -2.12 -0.5 -2.93 1 -1.43 1.81 -0.62 1 0.6074 1.2977 -3.31 -3.93 -3.31 3.31 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 11 12 14 15 17 18 8 10 11 14 15 13 12 13 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D263284351E823920A4C0110BA9878AC8F08E40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-acetyl-2-(2-phenylethyl)phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-acetyl-2-(2-phenylethyl)phenoxy]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-acetyl-2-(2-phenylethyl)phenoxy]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-acetyl-2-(2-phenylethyl)phenoxy]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[5-ethanoyl-2-(2-phenylethyl)phenoxy]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-acetyl-2-phenethyl-phenoxy)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18O4/c1-13(19)16-10-9-15(17(11-16)22-12-18(20)21)8-7-14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FHOBXNQQUXFUHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)CCC2=CC=CC=C2)OCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=C(C=C1)CCC2=CC=CC=C2)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.12050905 22 0 0 0 0 0 0 0 1 -1