70596142 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 17 9 9 9 8 8 8 8 8 7 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 6 -1 8 -1 10 1 1 2 3 4 5 5 6 7 8 9 10 11 11 11 12 13 13 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 23 24 24 27 27 20 26 26 26 13 18 10 10 25 25 12 12 14 15 16 14 17 28 24 29 30 17 25 31 20 21 22 23 26 22 23 32 33 34 27 35 36 37 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 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 31 32 33 34 35 36 37 6.3301 2 3.366 2.366 6.3301 7.1962 5.4641 3.732 4.5981 6.3301 7.1962 6.3301 6.3301 7.1962 8.0622 5.4641 5.4641 5.4641 3.732 5.4641 4.5981 4.5981 3.732 8.9282 4.5981 2.866 9.7942 7.7331 8.4607 7.6636 4.9272 4.5981 4.5981 3.1951 8.9282 10.3312 9.7942 -2.817 -3.317 -3.683 -1.951 -0.817 3.683 3.683 1.683 3.183 3.183 1.683 2.183 0.183 0.683 2.183 1.683 0.683 -1.317 -2.317 -2.317 -0.817 -2.817 -1.317 1.683 2.183 -2.817 2.183 0.373 2.658 2.658 0.373 -0.197 -3.437 -1.007 1.063 1.873 2.803 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 13 16 18 18 19 19 20 21 12 14 16 14 17 17 20 21 22 23 22 23 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 562 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371C07A3980040000000000000000000000000000000000306000000000000000014000001F02040000000C0E81983030CE80104400890224D24B00820800242540288801064FCA0C263B85B79B8239A0E6C01108E9C7FAC8F08E20400320000208004080064000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-allyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-prop-2-enylbenzoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-prop-2-enylbenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-prop-2-enylbenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-3-prop-2-enyl-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-allyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H11ClF3NO5/c1-2-3-9-6-11(8-12(16(23)24)15(9)22(25)26)27-14-5-4-10(7-13(14)18)17(19,20)21/h2,4-8H,1,3H2,(H,23,24)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCFYQWMEGXAZFU-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.0199596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H10ClF3NO5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C(C(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)[O-])[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C(C(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)C(=O)[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.0199596 27 0 0 0 0 0 0 0 1 -1