7309201 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 46 47 48 49 50 51 52 53 54 55 56 57 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 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 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 22 22 23 24 24 24 25 25 25 26 26 27 28 28 28 29 29 30 30 31 10 28 16 27 31 21 8 16 36 15 21 42 8 9 32 33 34 35 10 12 19 14 17 24 22 37 17 18 21 20 25 16 26 38 20 39 23 41 40 23 43 44 45 46 47 48 49 50 27 51 29 52 53 54 30 55 31 56 57 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 15 6 16 26 27 51 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 46 47 48 49 50 51 52 53 54 55 56 57 4.5981 4.5981 8.9757 4.5981 5.4641 6.3301 4.5981 4.5981 3.732 3.732 4.5981 2.866 5.4641 5.4641 6.3301 5.4641 4.5981 6.3301 2.866 6.3301 5.4641 2 2 3.732 5.4641 7.1962 8.0622 4.5981 8.1667 9.1448 9.6448 5.2087 4.8101 3.9875 4.386 6.001 2.866 4.0611 6.8671 6.8671 2.866 6.8671 1.4631 1.4631 3.422 3.1951 4.042 4.8441 5.4641 6.0841 7.1962 5.2181 4.5981 3.9781 7.706 9.397 10.2615 4.75 -0.25 0.1567 -1.25 1.25 -1.25 2.75 1.75 3.25 4.25 -4.25 2.75 -2.75 -4.75 -0.25 0.25 -3.25 -3.25 4.75 -4.25 -1.75 3.25 4.25 -4.75 -5.75 0.25 -0.25 5.75 -1.2445 -1.4524 -0.5864 2.6423 3.3326 1.8577 1.1674 1.56 2.13 -2.94 -2.94 -4.56 5.37 -1.56 2.94 4.56 -4.2131 -5.06 -5.2869 -5.75 -6.37 -5.75 0.87 5.75 6.37 5.75 -1.6594 -2.0188 -0.5216 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 10 11 11 12 13 13 14 18 19 22 27 29 30 27 31 10 12 19 14 17 22 17 18 20 20 23 23 29 30 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 635 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A9C7B8C8E08EC0000200001800008000040000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-1-(2-furanyl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(Z)-2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C25H26N2O4/c1-17-10-11-20(15-18(17)2)24(28)27-22(16-21-8-6-14-31-21)25(29)26-13-12-19-7-4-5-9-23(19)30-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28)/b22-16- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DHNBIESSXINVPW-JWGURIENSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 418.189257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C25H26N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 418.48494 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=CC=C3OC)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCCC3=CC=CC=C3OC)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 80.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 418.189257 31 0 0 0 1 1 0 0 1 10