70486007 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 9 8 8 6 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 12 11 33 11 5 6 11 22 7 23 24 8 9 15 25 26 12 27 13 28 12 13 14 29 16 17 20 30 18 31 19 32 21 34 21 35 36 37 38 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 4 5 6 11 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 2 4.5981 5.4641 3.732 2.866 3.732 2.866 2.866 4.5981 3.732 4.5981 2.866 4.5981 3.732 2 2.866 4.5981 2.866 4.5981 2 3.732 3.732 2.654 2.2554 3.0781 3.4766 2.3291 5.135 5.135 1.4631 2.3291 5.135 5.135 2.3291 5.135 1.4631 2.5369 3.732 1.5 -3 -1.5 -1.5 -2 -0.5 -3 -0 -0 1.5 -2 1 1 2.5 -3.5 3 3 4 4 -4.5 4.5 -2.12 -1.4174 -2.1077 -3.5826 -2.8923 -0.31 -0.31 1.31 -3.19 2.69 2.69 -3.31 4.31 4.31 -4.81 -4.81 5.12 3 8 8 8 8 8 8 8 8 8 8 8 8 4 6 6 8 9 10 10 14 14 16 17 18 19 5 8 9 12 13 12 13 16 17 18 19 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783100000000000000000000000000000000000000306000000000000000014000001B00000800000D00809808300880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoro-4-phenyl-phenyl)hex-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoro-4-phenylphenyl)-5-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoro-4-phenylphenyl)hex-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoro-4-phenylphenyl)hex-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoranyl-4-phenyl-phenyl)hex-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-fluoro-4-phenyl-phenyl)hex-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17FO2/c1-2-3-9-16(18(20)21)14-10-11-15(17(19)12-14)13-7-5-4-6-8-13/h2,4-8,10-12,16H,1,3,9H2,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SSPGLUZPMNLWMF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.12125794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17FO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCCC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCCC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.12125794 21 1 0 1 0 0 0 0 1 -1