55374241 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 9 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 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 3 4 5 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 13 15 15 15 16 16 17 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 14 18 20 21 14 7 8 9 8 10 10 12 11 14 27 28 13 15 29 30 16 31 19 32 33 34 35 19 38 18 20 36 37 39 40 41 42 43 22 23 24 44 25 45 26 46 26 47 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 46 47 12.7705 6.2781 8.8564 6.6353 4.6783 4.6783 3.732 5.2619 4.9889 3.732 6.2619 2.866 2.866 5.9674 6.7619 2 7.5673 7.2566 2 8.5458 9.8349 10.5028 10.1456 11.4813 11.1241 11.792 4.9684 4.3751 6.8445 6.1542 2.866 2.866 6.2249 7.0719 7.2988 7.5467 6.9534 1.4631 7.2772 7.8704 1.4631 8.5663 9.1596 10.3102 9.7315 11.8954 11.3167 3.2561 0.1178 2.4313 -1.577 -1.9895 -3.599 -2.2942 -2.7942 -1.039 -3.2942 -2.7942 -1.7942 -3.7942 -0.8327 -3.6602 -2.2942 1.2745 0.324 -3.2942 1.4807 2.6375 1.8932 3.588 2.0994 3.7942 3.0499 -0.4193 -0.9516 -2.5822 -2.1836 -1.1742 -4.4142 -3.9702 -4.1972 -3.3502 1.8942 1.3619 -1.9842 -0.2957 0.2366 -3.6042 0.8611 1.3934 1.3038 4.0495 1.6379 4.3835 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 10 12 13 16 21 21 22 23 24 25 7 8 8 10 10 12 13 16 19 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B310000000000000000000000000000016000000030600000000000005801F400001F0000000000080CE1970E33DEB70C1400A80126F26C0082882D2132A009D820BE7C988E6EA2C4B9BB973828EDC013D8E8279040000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-ethyl-1-benzimidazolyl)acetic acid 3-(4-fluorophenoxy)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluorophenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-fluoranylphenoxy)propyl 2-(2-ethylbenzimidazol-1-yl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-ethylbenzimidazol-1-yl)acetic acid 3-(4-fluorophenoxy)propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21FN2O3/c1-2-19-22-17-6-3-4-7-18(17)23(19)14-20(24)26-13-5-12-25-16-10-8-15(21)9-11-16/h3-4,6-11H,2,5,12-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZDLLZXNUHDHXGS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.15362070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21FN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC2=CC=CC=C2N1CC(=O)OCCCOC3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC2=CC=CC=C2N1CC(=O)OCCCOC3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.15362070 26 0 0 0 0 0 0 0 1 -1