68705833 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 44 45 8 8 8 7 7 6 6 6 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 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 8 11 27 45 27 18 25 26 7 8 28 29 9 10 30 31 13 15 20 32 14 17 16 18 19 21 33 16 26 34 35 36 37 19 38 22 39 21 40 41 23 27 24 42 25 43 44 1 1 1 1 2 1 2 3 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 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 42 43 44 45 4.5981 7.1962 6.3301 3.732 2 5.4641 6.3301 5.4641 6.3301 7.1962 4.5981 4.5981 7.1962 3.732 5.4641 3.732 5.4641 4.5981 5.4641 8.0622 8.0622 5.4641 5.4641 4.5981 3.732 2.866 6.3301 4.8535 5.252 6.0747 5.6762 7.1962 7.1962 5.1541 4.9272 5.7741 3.1951 6.001 6.001 8.5991 8.5991 6.001 4.5981 3.1951 7.7331 -1.25 3.25 1.75 3.25 -0.75 -2.75 -3.25 -1.75 -4.25 -2.75 -0.25 1.75 -4.75 0.25 -4.75 1.25 0.25 2.75 1.25 -3.25 -4.25 3.25 4.25 4.75 4.25 -0.25 2.75 -2.6423 -3.3326 -1.8577 -1.1674 -2.13 -5.37 -4.2131 -5.06 -5.2869 1.56 -0.06 1.56 -2.94 -4.56 4.56 5.37 4.56 2.94 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 9 10 11 11 12 12 13 14 17 18 20 22 23 24 18 25 9 10 13 20 14 17 16 19 21 16 19 22 21 23 24 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C608000000000000001D000001E00000800000C0CE19E063E8E92081600B80734F74C00A2882035222008D8213E6CD80CA6FAC4B59B8679A8E6C011C8F9CF98D9E38EA0000200001800004000040000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-cyano-4-[2-(o-tolyl)ethoxy]phenyl]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-cyano-4-[2-(2-methylphenyl)ethoxy]phenyl]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-cyano-4-[2-(o-tolyl)ethoxy]phenyl]nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H18N2O3/c1-15-5-2-3-6-16(15)10-12-27-20-9-8-17(13-18(20)14-23)21-19(22(25)26)7-4-11-24-21/h2-9,11,13H,10,12H2,1H3,(H,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OXLBUZVMRYWJPG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1CCOC2=C(C=C(C=C2)C3=C(C=CC=N3)C(=O)O)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1CCOC2=C(C=C(C=C2)C3=C(C=CC=N3)C(=O)O)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.13174244 27 0 0 0 0 0 0 0 1 -1