68139376 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 35 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 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 30 10 17 20 9 8 10 11 9 13 14 12 21 12 15 16 22 23 18 24 19 25 17 26 17 27 20 28 20 29 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 8 6 21 12 23 9 2 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 8.0622 0 1.732 6.0622 1.732 1.732 3.4641 1.732 2.5981 0.866 2.5981 2.5981 3.4641 4.3301 0.866 2.5981 1.732 4.3301 5.1962 5.1962 1.1951 3.135 3.135 2.9272 4.3301 0.3291 3.135 4.3301 5.7331 9.0622 3.81 3 0 7.5 6 3 6 4 5.5 2.5 2.5 4.5 7 5.5 1.5 1.5 1 7.5 6 7 4.31 2.81 4.19 7.31 4.88 1.19 1.19 8.12 5.69 3.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 11 13 14 15 16 18 19 10 11 13 14 15 16 18 19 17 17 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 334 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0702000061000000000000000000000000000000000306000000000000000014000001A02000000000C068098203000800000008802A05200000200002405000888010002C80820328117108021002080000889870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-2-propen-1-one;hydrobromide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one;hydrobromide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H9Cl3O.BrH/c16-12-5-2-11(3-6-12)15(19)8-4-10-1-7-13(17)9-14(10)18;/h1-9H;1H/b8-4+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCVNJNROKDQKHG-ZFXMFRGYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.89806 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H10BrCl3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C(=O)C=CC2=C(C=C(C=C2)Cl)Cl)Cl.Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl)Cl.Br 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 2021.05.07 389.89806 20 0 0 0 1 1 0 0 2 -1