45894 <common-name>dodecyl 3-(2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxybenzoyl)acetamido)-4-chlorobenzoate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>57509066</pubchem-id> <chemical-formula>C41H51ClN3O8</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T12:34:30Z</created-at> <updated-at type="dateTime">2026-03-31T18:47:34Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCCCCCCCCCCCOC(=O)C1=CC(N=C(O)C(C(=O)C2=CC=C(OC)C=C2)[N+]2(CC3=CC=CC=C3)C(OCC)C(O)=NC2=O)=C(Cl)C=C1</moldb-smiles> <moldb-formula>C41H51ClN3O8</moldb-formula> <moldb-inchi>InChI=1S/C41H50ClN3O8/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45(28-29-18-15-14-16-19-29)39(52-5-2)38(48)44-41(45)50/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H-,43,44,47,48,50)/p+1</moldb-inchi> <moldb-inchikey>NVLRSCZQQAVAPD-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal">749.32</moldb-average-mass> <moldb-mono-mass type="decimal">748.3359197</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM044789</chemdb-id> <dsstox-id>DTXSID30887765</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006823</stoff-ident-id> <susdat-id>NS00010228</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>144.07999999999998</moldb-polar-surface-area> <moldb-refractivity>206.1611000000001</moldb-refractivity> <moldb-polarizability>80.59698805938227</moldb-polarizability> <moldb-rotatable-bond-count>23</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>2.268829510545003</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.230286563407719</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>4.40</moldb-alogps-logp> <moldb-alogps-logs>-6.91</moldb-alogps-logs> <moldb-alogps-solubility>9.62e-05 g/l</moldb-alogps-solubility> </compound>