5455620 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 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 17 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 29 30 17 29 26 30 16 18 10 18 36 15 16 37 8 12 19 13 21 12 14 16 11 31 32 17 20 33 14 34 35 18 22 23 38 39 40 24 41 42 43 44 26 45 25 46 25 47 48 27 28 49 30 50 51 52 53 54 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 15 6 18 22 45 26 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 44 45 46 47 48 49 50 51 52 53 54 3 9.7266 5.634 5.634 6 7.366 5.634 6.5 6.5 5 4.5 5.634 7.366 7.366 7.366 6.5 3.5 6.5 4.768 5 6.5 8.232 3 4.5 3.5 8.732 8.3253 9.0685 2 9.9345 4.4174 5.1077 5.097 7.903 7.903 6.31 7.903 4.458 4.231 5.078 5.62 5.88 6.5 7.12 8.769 2.38 4.81 3.19 7.7189 9.0036 2 1.38 2 10.5009 2.134 2.2385 -0.2321 0.7679 2.134 -0.2321 -3.232 -3.732 -1.732 2.134 3 -2.232 -3.232 -2.232 0.7679 -0.7321 3 1.268 -3.732 3.866 -4.732 1.268 3.866 4.732 4.732 2.134 3.0475 3.7166 2.134 3.2166 1.9219 1.5234 -1.922 -3.542 -1.922 2.6709 -0.5421 -3.1951 -4.042 -4.269 3.866 -4.732 -5.352 -4.732 0.9579 3.866 5.269 5.269 3.1764 4.3332 2.754 2.134 1.514 3.4688 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 9 9 11 11 13 17 20 23 24 26 27 28 26 30 8 12 13 12 14 17 20 14 23 24 25 25 27 28 30 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E6C61188A9C798C8E08EC0000200001800008000040000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-2-(2-furyl)-1-[(2-methoxyphenyl)methylcarbamoyl]vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(2-furanyl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-2-(2-furyl)-1-(o-anisylcarbamoyl)vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N2O4/c1-16-10-11-18(13-17(16)2)23(27)26-21(14-20-8-6-12-30-20)24(28)25-15-19-7-4-5-9-22(19)29-3/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27)/b21-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBIWNZDZVDTKLQ-KGENOOAVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.17360725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=CC=CC=C3OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.17360725 30 0 0 0 1 1 0 0 1 -1