70432666 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 17 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 10 10 10 11 12 13 13 13 14 14 14 15 15 15 7 9 14 9 5 6 9 16 7 8 17 18 19 11 12 20 11 12 13 21 22 23 24 25 15 26 27 28 29 30 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 9 16 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 2 4.5981 5.4641 3.732 3.732 2.866 2.866 4.5981 4.5981 3.732 2.866 4.5981 3.732 5.4641 5.4641 3.732 3.176 2.3291 2.556 5.135 2.3291 5.135 3.112 3.732 4.352 5.6762 6.0747 6.0841 5.4641 4.8441 -0.5 2 0.5 0.5 -0.5 1 -1 -1 1 -2.5 -2 -2 -3.5 2.5 3.5 1.12 1.5369 1.31 0.4631 -0.69 -2.31 -2.31 -3.5 -4.12 -3.5 1.9174 2.6077 3.5 4.12 3.5 3 8 8 8 8 8 8 4 5 5 7 8 10 10 6 7 8 11 12 11 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 218 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000000000D02A09822320880000400880220D2080002000020050008880100028808203281171082200024C00108880788C8E08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(2-chloro-4-methyl-phenyl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-4-methylphenyl)propanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(2-chloro-4-methylphenyl)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(2-chloro-4-methylphenyl)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(2-chloranyl-4-methyl-phenyl)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chloro-4-methyl-phenyl)propionic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H15ClO2/c1-4-15-12(14)9(3)10-6-5-8(2)7-11(10)13/h5-7,9H,4H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VEBCDDJJVGMKFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.0760574 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H15ClO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.70 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(C)C1=C(C=C(C=C1)C)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(C)C1=C(C=C(C=C1)C)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.0760574 15 1 0 1 0 0 0 0 1 -1