71167801 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 9 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 11 12 12 12 13 15 15 15 16 16 16 17 17 17 8 11 16 14 17 14 6 12 14 18 8 10 8 9 11 15 19 20 13 21 13 22 23 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 12 14 18 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 2 3.732 4.5981 5.4641 3.732 3.732 2.866 2.866 2 4.5981 3.732 2.866 4.5981 4.5981 2 4.5981 5.4641 3.732 1.788 1.3894 5.135 3.176 2.3291 2.556 5.135 1.38 2 2.62 4.2881 5.135 4.9081 5.7741 6.001 5.1541 0.25 -2.75 2.75 1.25 1.25 0.25 -1.25 -0.25 -1.75 -0.25 -1.75 1.75 -1.25 1.75 -2.75 -3.25 3.25 1.87 -1.1674 -1.8577 0.06 2.2869 2.06 1.2131 -1.56 -2.75 -3.37 -2.75 -3.7869 -3.56 -2.7131 2.7131 3.56 3.7869 3 8 8 8 8 8 8 5 6 6 7 7 10 11 12 8 10 8 11 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 257 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 0 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 00000371E0703100000000000000000000000000000000000000300000000000000000010000001B00000000000D0480980A320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788C8F08EA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-2-fluoro-4-methoxy-phenyl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethyl-2-fluoro-4-methoxyphenyl)propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-2-fluoro-4-methoxyphenyl)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-2-fluoro-4-methoxyphenyl)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-2-fluoranyl-4-methoxy-phenyl)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethyl-2-fluoro-4-methoxy-phenyl)propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H17FO3/c1-5-9-11(16-3)7-6-10(12(9)14)8(2)13(15)17-4/h6-8H,5H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RLOLRXXRJMJZHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.11617256 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H17FO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC(=C1F)C(C)C(=O)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC(=C1F)C(C)C(=O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.11617256 17 1 0 1 0 0 0 0 1 -1