71359903 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 19 20 21 5 15 15 22 40 22 6 13 23 8 9 10 11 12 11 24 12 25 14 26 27 28 29 30 31 32 33 34 35 16 17 18 20 36 21 37 20 21 22 38 39 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 1 6 13 23 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 3.732 2 2 3.732 3.732 4.5981 6.3301 5.4641 4.5981 7.1962 6.3301 5.4641 2.866 7.1962 2.866 2.866 3.732 2 2.866 3.732 2 2.866 4.269 5.4641 4.0611 7.4082 7.8067 6.8671 5.4641 3.176 2.3291 2.556 7.8162 7.1962 6.5762 4.269 1.4631 4.269 1.4631 2 0.81 0.81 -4.19 -4.19 1.81 2.31 3.31 1.81 3.31 3.81 2.31 3.81 2.31 4.81 0.31 -0.69 -1.19 -1.19 -2.69 -2.19 -2.19 -3.69 1.5 1.19 3.62 3.2274 3.9177 2 4.43 2.8469 2.62 1.7731 4.81 5.43 4.81 -0.88 -0.88 -2.5 -2.5 -4.81 3 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 7 8 9 16 16 17 18 19 19 13 8 9 11 12 11 12 17 18 20 21 20 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 377 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320880000600880220D208000200002400000888010008C808263280351882710024C00108B98788C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-ethylphenyl)ethoxy-oxomethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[1-(4-ethylphenyl)ethoxycarbonyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18O4/c1-3-13-4-6-14(7-5-13)12(2)22-18(21)16-10-8-15(9-11-16)17(19)20/h4-12H,3H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FPODIHDTQFYWLT-UHFFFAOYSA-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 2021.05.07 298.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)C(C)OC(=O)C2=CC=C(C=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)C(C)OC(=O)C2=CC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.12050905 22 1 0 1 0 0 0 0 1 -1