70610618 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 17 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 17 17 17 18 18 20 20 20 12 18 20 19 38 19 6 7 11 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 15 16 32 15 16 17 33 34 18 19 35 36 37 39 40 41 1 1 1 1 1 2 1 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 1 1 1 1 1 1 1 1 1 17 14 18 19 35 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 35 36 37 38 39 40 41 2 2.866 4.5981 5.4641 3.732 4.5981 2.866 4.5981 2.866 3.732 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 2 4.269 4.8101 5.2087 2.2554 2.654 5.2087 4.8101 2.654 2.2554 4.1306 3.3335 5.135 2.3291 5.135 3.732 2.654 2.2554 5.135 1.69 1.4631 2.31 1 -3.5 -3.5 -2 2 2.5 2.5 3.5 3.5 4 1 0.5 0.5 -1 -0.5 -0.5 -2 -2.5 -2.5 -4 1.69 1.9174 2.6077 2.6077 1.9174 3.3923 4.0826 4.0826 3.3923 4.475 4.475 0.81 -0.81 -0.81 -2.62 -1.9174 -2.6077 -3.81 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 3 11 11 12 13 14 14 17 12 13 15 16 15 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 315 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E0783000040000000000000000000000000000000000306000000000000000010000001A02000800000D02A09822320880000600880220D2080002000020050008880100028808203681171080600025E00108880788C8E08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexyl-phenyl)-3-methoxy-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexylphenyl)-3-methoxypropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexylphenyl)-3-methoxypropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexylphenyl)-3-methoxypropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloranyl-4-cyclohexyl-phenyl)-3-methoxy-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-chloro-4-cyclohexyl-phenyl)-3-methoxy-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21ClO3/c1-20-10-14(16(18)19)12-7-8-13(15(17)9-12)11-5-3-2-4-6-11/h7-9,11,14H,2-6,10H2,1H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IFFQCWXHQNBUEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.1179222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21ClO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.79 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCC(C1=CC(=C(C=C1)C2CCCCC2)Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCC(C1=CC(=C(C=C1)C2CCCCC2)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.1179222 20 1 0 1 0 0 0 0 1 -1