69818478 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 8 8 8 8 8 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 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 7 9 12 35 12 21 22 21 7 8 23 24 12 25 10 11 13 14 15 26 16 27 17 28 19 29 18 30 18 31 20 21 32 20 33 34 36 37 38 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 7 1 6 12 25 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 3.732 4.5981 5.4641 6.3301 4.5981 2.866 3.732 2.866 4.5981 3.732 2 4.5981 4.5981 5.4641 3.732 2 5.4641 2.866 6.3301 6.3301 5.4641 6.3301 2.654 2.2554 4.269 4.269 1.4631 4.0611 5.4641 4.269 1.4631 2.866 6.8671 6.8671 5.135 6.9501 6.3301 5.7101 -0 -2.5 -1 3.5 3.5 -1.5 -1 -2.5 0.5 -3 -3 -1.5 1.5 -0 -4 -4 2 -4.5 0.5 1.5 3 4.5 -0.9174 -1.6077 -0.69 -2.69 -2.69 1.81 -0.62 -4.31 -4.31 -5.12 0.19 1.81 -2.81 4.5 5.12 4.5 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 9 9 10 11 13 14 15 16 17 19 6 10 11 13 14 15 16 17 19 18 18 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 375 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 1 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263284351E827920A4C0110BA987CAC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxycarbonylphenoxy)-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxycarbonylphenoxy)-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxycarbonylphenoxy)-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxycarbonylphenoxy)-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-methoxycarbonylphenoxy)-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-carbomethoxyphenoxy)-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16O5/c1-21-17(20)13-8-5-9-14(11-13)22-15(16(18)19)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTUAOSHRHWOGRD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC(=CC=C1)OC(CC2=CC=CC=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC(=CC=C1)OC(CC2=CC=CC=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.09977361 22 1 0 1 0 0 0 0 1 -1