53222 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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 12 14 15 15 15 16 16 16 17 17 17 9 10 11 16 12 17 13 23 14 8 9 10 14 18 19 12 11 13 13 15 20 21 22 24 25 26 27 28 29 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 2.866 6.3301 6.3301 2.866 4.5981 6.3301 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 5.4641 5.4641 7.1962 2 4.386 3.9875 6.0841 5.4641 4.8441 4.0611 7.5062 7.7331 6.8862 2.31 1.4631 1.69 0.405 0.405 -1.595 -1.595 -2.595 1.405 0.405 1.405 -0.095 -0.095 -1.095 -1.095 -1.595 1.905 2.905 -1.095 -1.095 1.9876 1.2973 2.905 3.525 2.905 -2.905 -1.6319 -0.785 -0.5581 -0.5581 -0.785 -1.6319 8 8 8 8 8 8 7 7 9 10 11 12 9 10 12 11 13 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 256 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800060000000000000000000000000000000000300000000000000000010000001A02000800000C06809822020680000600880280500000020800202440008801048B880D273387361A80702325C0150BB80788ECBCCE20200109008148004040021201029000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(2,6-dichloro-4-hydroxy-3,5-dimethoxy-phenyl)propan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(2,6-dichloro-4-hydroxy-3,5-dimethoxyphenyl)-2-propanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(2,6-dichloro-4-hydroxy-3,5-dimethoxyphenyl)propan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[2,6-bis(chloranyl)-3,5-dimethoxy-4-oxidanyl-phenyl]propan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(2,6-dichloro-4-hydroxy-3,5-dimethoxy-phenyl)acetone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H12Cl2O4/c1-5(14)4-6-7(12)10(16-2)9(15)11(17-3)8(6)13/h15H,4H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BQQVKGSYWNRUGH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 278.011264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H12Cl2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 279.11658 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)CC1=C(C(=C(C(=C1Cl)OC)O)OC)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)CC1=C(C(=C(C(=C1Cl)OC)O)OC)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 55.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 278.011264 17 0 0 0 0 0 0 0 1 6