68303782 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 17 17 8 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 2 3 4 5 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 10 16 19 8 6 7 20 21 8 22 23 10 11 9 14 15 12 13 24 16 25 16 26 17 27 18 28 19 29 19 30 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 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 30 2 3.732 8.0622 3.732 3.732 4.5981 3.732 4.5981 5.4641 2.866 4.5981 2.866 4.5981 5.4641 6.3301 3.732 6.3301 7.1962 7.1962 3.52 3.1215 4.8101 5.2087 5.135 2.3291 5.135 4.9272 6.3301 6.3301 7.7331 -0.75 -3.75 3.75 2.25 0.25 0.75 -0.75 1.75 2.25 -1.25 -1.25 -2.25 -2.25 3.25 1.75 -2.75 3.75 2.25 3.25 0.8326 0.1423 0.1674 0.8577 -0.94 -2.56 -2.56 3.56 1.13 4.37 1.94 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 11 12 13 14 15 17 18 10 11 14 15 12 13 16 16 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371C0702000060000000000000000000000000000000000306000000000000000014000001A02000000000C068098203000800000008802A05200000200002405000888010002C80820328117108021002080000889870888C08E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H11Cl3O/c16-12-5-2-11(3-6-12)15(19)8-4-10-1-7-13(17)9-14(10)18/h1-3,5-7,9H,4,8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UICOFLVJUSBRRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.987548 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H11Cl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C(=O)CCC2=C(C=C(C=C2)Cl)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C(=O)CCC2=C(C=C(C=C2)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.987548 19 0 0 0 0 0 0 0 1 -1