70587067 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 39 40 41 42 43 17 17 9 8 8 8 8 8 8 8 7 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 9 -1 11 1 1 2 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 16 16 16 18 19 19 20 21 21 22 23 23 24 24 24 25 26 27 27 28 28 25 29 26 12 17 15 24 20 23 15 17 11 11 18 13 14 15 30 31 32 33 34 35 17 18 19 21 20 36 22 22 37 38 25 26 39 40 41 27 28 29 42 29 43 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 8.0622 6.3301 4.5981 5.4641 6.3301 6.3301 4.5981 3.732 2 2.866 2.866 5.4641 6.4641 4.4641 5.4641 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 6.3301 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 6.4641 7.0841 6.4641 4.4641 3.8441 4.4641 6.001 3.1951 4.5981 6.9501 6.3301 5.7101 7.7331 4.9272 -2.5 -5.5 -2.5 2 4.5 -1.5 4.5 2 0 1.5 0.5 3 3 3 4 0.5 1.5 0 0 -1 -1 -1.5 -2.5 5.5 -3 -3 -4 -4 -4.5 2.38 3 3.62 3.62 3 2.38 0.31 -1.31 -2.12 5.5 6.12 5.5 -4.31 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 16 16 18 19 20 21 23 23 25 26 27 28 18 19 21 20 22 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 630 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3900060000000000000000000000000000000000306000000000000000014000001F02040000000C4E81982A32CE80104400890224D24B02820800242740288801466FCA0D263B85B79F8239A0E6C0110AE9C7FAC8308E006001000082080000C0020001041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-methoxy-1,1-dimethyl-2-oxo-ethyl) 5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoic acid (1-methoxy-2-methyl-1-oxopropan-2-yl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-methoxy-2-methyl-1-oxopropan-2-yl) 5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-methoxy-2-methyl-1-oxopropan-2-yl) 5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1-methoxy-2-methyl-1-oxidanylidene-propan-2-yl) 5-[2,4-bis(chloranyl)-6-fluoranyl-phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoic acid (2-keto-2-methoxy-1,1-dimethyl-ethyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H14Cl2FNO7/c1-18(2,17(24)27-3)29-16(23)11-8-10(4-5-14(11)22(25)26)28-15-12(20)6-9(19)7-13(15)21/h4-8H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ASQLWCSEUBEKOL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.0131353 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H14Cl2FNO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.0131353 29 0 0 0 0 0 0 0 1 -1