4491591 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 17 8 8 8 8 7 7 6 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 4 -1 7 1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 20 20 20 21 21 21 22 23 23 24 24 25 26 22 11 12 16 7 7 8 16 27 24 9 10 14 20 15 21 13 17 16 18 22 23 19 28 19 29 18 30 31 32 33 34 35 36 37 38 25 26 39 25 26 40 41 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 3.1191 4.0421 2.7688 5.7172 3.9851 4.1701 4.8511 3.5823 3.989 2.5878 4.8511 4.3511 4.8511 3.4013 2 3.7634 5.6602 5.3511 2.4067 4.9836 2.181 3.9851 5.7172 4.8511 3.9851 5.7172 4.7867 3.6534 1.3834 6.2498 5.7156 2.0423 5.0484 5.6002 4.9188 1.6146 1.9289 2.7474 6.2541 3.4482 6.2541 -1.6465 -0.0587 1.5968 -5.1465 -5.1465 2.6149 -4.6465 3.4239 4.3375 3.3194 -0.6465 0.8924 -1.6465 5.1465 4.1284 1.7014 -0.0587 0.8924 5.042 4.442 2.4059 -2.1465 -2.1465 -3.6465 -3.1465 -3.1465 2.6797 5.7129 4.0636 -0.2503 1.3939 5.5436 3.8254 4.5068 5.0586 2.658 1.8395 2.1537 -1.8365 -3.4565 -3.4565 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 10 11 12 13 13 14 15 17 22 23 24 24 11 12 9 10 14 15 17 18 22 23 19 19 18 25 26 25 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07B380004000000000000000000000000012000000030600000000000000001D000001E02140000000C0E81982032C482D044408902A5525302820800252700288801C66ECA0E2632C5B7BF873928E4C411D8ED8798DFF3FE08000200020300001000040004060000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chloro-4-nitro-phenyl)-N-(2,6-dimethylphenyl)furan-2-carboxamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chloro-4-nitrophenyl)-N-(2,6-dimethylphenyl)-2-furancarboxamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chloro-4-nitrophenyl)-N-(2,6-dimethylphenyl)furan-2-carboxamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chloranyl-4-nitro-phenyl)-N-(2,6-dimethylphenyl)furan-2-carboxamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chloro-4-nitro-phenyl)-N-(2,6-dimethylphenyl)-2-furamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C19H15ClN2O4/c1-11-4-3-5-12(2)18(11)21-19(23)17-9-8-16(26-17)14-7-6-13(22(24)25)10-15(14)20/h3-10H,1-2H3,(H,21,23) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 USLHJGDQEKAPQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 370.072035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H15ClN2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 370.7864 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 88.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 370.072035 26 0 0 0 0 0 0 0 1 2