44142380 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 22 23 24 24 24 25 25 25 6 8 19 25 20 23 24 22 23 7 8 10 7 9 16 11 12 13 14 26 15 27 17 28 18 29 15 30 31 21 19 32 19 33 21 22 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 3 2 1 1 1 1 2 1 1 1 1 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 4.6783 9.2619 5.0239 6.5636 3.732 5.2619 4.6783 3.732 6.2619 2.866 2.866 6.7619 6.7619 2 2 4.9889 7.7619 7.7619 8.2619 5.6103 5.2996 6.5618 5.6131 4.0239 9.7619 2.866 2.866 6.4519 6.4519 1.4631 1.4631 8.0719 8.0719 7.0628 5.4225 4.0249 3.4039 4.0228 9.2249 10.0719 10.2988 -2.9419 -2.1372 2.3292 2.8265 -1.6372 -2.1372 -1.3324 -2.6372 -2.1372 -1.1372 -3.1372 -1.2711 -3.0032 -1.6372 -2.6372 -0.3819 -1.2711 -3.0032 -2.1372 1.5191 0.5686 1.8265 3.1372 2.3309 -3.0032 -0.5172 -3.7572 -0.7342 -3.5401 -1.3272 -2.9472 -0.7342 -3.5401 1.4612 3.7272 2.9509 2.332 1.7109 -3.3132 -3.5401 -2.6932 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 5 5 6 8 9 9 10 11 12 13 14 17 18 20 6 8 20 23 22 23 7 8 10 7 11 12 13 14 15 17 18 15 19 19 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00000000000C0CC19E063F96D70C1440E813B477640802882D3532A009D8013E78C88C6E32C43D1A963920ACC01348A9A788ECFCCEA0000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[2-(4-methoxyphenyl)benzofuran-3-yl]ethynyl]-1-methyl-imidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[2-(4-methoxyphenyl)-3-benzofuranyl]ethynyl]-1-methylimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methylimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methylimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methyl-imidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[2-[2-(4-methoxyphenyl)benzofuran-3-yl]ethynyl]-1-methyl-imidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16N2O2/c1-23-14-22-13-16(23)9-12-19-18-5-3-4-6-20(18)25-21(19)15-7-10-17(24-2)11-8-15/h3-8,10-11,13-14H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VBAYVERGSIAOKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1C#CC2=C(OC3=CC=CC=C32)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C=NC=C1C#CC2=C(OC3=CC=CC=C32)C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.121177757 25 0 0 0 0 0 0 0 1 -1