4435570 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 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 21 21 22 22 24 24 24 25 25 25 26 26 27 28 28 29 29 30 31 31 31 23 31 17 27 30 20 8 17 36 16 20 42 8 9 32 33 34 35 13 14 12 15 24 15 18 20 19 25 21 37 22 38 39 17 26 19 40 41 23 43 23 44 45 46 47 48 49 50 27 51 28 29 52 30 53 54 55 56 57 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 16 6 17 26 27 51 3 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 11.5263 5.4641 2.923 2.866 6.3301 4.5981 8.0622 7.1962 8.9282 2.866 3.732 3.732 8.9282 9.7942 2.866 4.5981 5.4641 4.5981 4.5981 3.732 9.7942 10.6603 10.6603 2 3.732 3.732 3.732 4.5411 4.232 3.232 12.3923 7.6636 8.4607 7.5947 6.7976 6.3301 8.3913 9.7942 2.3291 5.135 5.135 5.135 9.7942 11.1972 1.69 1.4631 2.31 3.112 3.732 4.352 3.1951 5.1307 4.5965 2.8676 12.0823 12.9292 12.7023 3.2306 2.7306 3.3184 0.2306 1.2306 0.2306 1.2306 1.7306 1.7306 -2.7694 -1.2694 -3.2694 2.7306 1.2306 -1.7694 1.2306 1.7306 -1.7694 -2.7694 -0.2694 3.2306 1.7306 2.7306 -3.2694 -4.2694 1.7306 2.7306 3.3184 4.2694 4.2694 2.7306 0.7556 0.7556 2.2055 2.2055 0.6106 3.0406 0.6106 -1.4594 -1.4594 -3.0794 -0.0794 3.8506 1.4206 -2.7325 -3.5794 -3.8064 -4.2694 -4.8894 -4.2694 1.4206 3.1268 4.771 4.771 2.1936 2.4206 3.2675 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 3 3 9 9 10 10 11 11 12 13 14 16 18 21 22 27 28 29 27 30 13 14 12 15 15 18 19 21 22 26 19 23 23 28 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A9C798C8C08EE000020000100000C000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-furyl)-1-[2-(4-methoxyphenyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(2-furanyl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2-furyl)-1-[2-(4-methoxyphenyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N2O4/c1-17-6-9-20(15-18(17)2)24(28)27-23(16-22-5-4-14-31-22)25(29)26-13-12-19-7-10-21(30-3)11-8-19/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VIXHFDDEYANPDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.18925731 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=C(C=C3)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=C(C=C3)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.18925731 31 0 0 0 1 0 1 0 1 -1