4233009 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 47 17 17 8 8 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 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 21 19 20 9 12 18 21 6 7 9 22 8 23 24 11 25 26 10 27 28 29 30 13 31 32 33 34 35 14 15 36 37 38 17 19 16 39 18 20 18 40 41 42 43 44 45 46 47 1 1 1 1 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 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 6 7 9 22 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 42 43 44 45 46 47 2 7.1962 4.5981 4.5981 5.4641 6.3301 4.5981 6.3301 5.4641 7.1962 4.5981 4.5981 7.1962 3.732 5.4641 5.4641 3.732 4.5981 2.866 6.3301 3.732 5.4641 6.5422 6.9407 3.9875 4.386 6.1181 5.7196 5.6762 6.0747 7.4082 7.8067 5.2181 4.5981 3.9781 7.8162 7.1962 6.5762 6.001 3.1951 3.2646 2.4675 5.9316 6.7287 3.422 3.1951 4.042 -1.5 -2.5 0 -4 1.5 2 2 3 0.5 3.5 3 -1 4.5 -1.5 -1.5 -2.5 -2.5 -3 -1 -3 -4.5 2.12 1.4174 2.1077 2.1077 1.4174 3.5826 2.8923 -0.0826 0.6077 2.9174 3.6077 3 3.62 3 4.5 5.12 4.5 -1.19 -2.81 -0.5251 -0.5251 -3.475 -3.475 -3.9631 -4.81 -5.0369 3 8 8 8 8 8 8 5 12 12 14 15 16 17 7 14 15 17 16 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783000060000000000000000000000000000000000300000000000000000010000001A02000000000D07A09842320680000400800220420000020800202000008800060A880C262285311A823820A4C01108A807C0C0300E41000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxy-benzene IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxybenzene IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxy-benzene IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1,4-bis(chloromethyl)-2-(2-ethylhexoxy)-5-methoxy-benzene InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H26Cl2O2/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-9,13H,4-7,10-12H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 TXAVEVGYOGQVAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 332.130985 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H26Cl2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 333.29314 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)COC1=CC(=C(C=C1CCl)OC)CCl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)COC1=CC(=C(C=C1CCl)OC)CCl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 18.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 332.130985 21 1 0 1 0 0 0 0 1 1