654234 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 15 15 16 16 17 18 18 18 6 13 12 17 14 18 13 14 8 9 10 11 14 10 19 11 20 21 22 13 15 16 23 17 24 25 26 27 28 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 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 3.732 3.675 4.5981 2 2.866 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 2.866 3.732 2.057 2.366 3.366 4.5981 2.3291 5.135 2.3291 5.135 1.4674 2.0016 3.7304 5.2181 4.5981 3.9781 -1.2306 -3.3184 3.2694 -1.2306 3.2694 -0.2306 1.7694 0.2694 0.2694 1.2694 1.2694 -2.7306 -1.7306 2.7694 -3.3184 -4.2694 -4.2694 4.2694 -0.0406 -0.0406 1.5794 1.5794 -3.1268 -4.771 -4.771 4.2694 4.8894 4.2694 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 9 12 15 16 12 17 8 9 10 11 10 11 15 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C070380000000000000000000000000000012000000030000000000000000001C000001A00000000000C04A09802320E800004408802A8D288020208002420000888014608C80D263284351E823B20A4C0110AA98788EE2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methoxycarbonylphenyl) furan-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-furancarboxylic acid (4-methoxycarbonylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methoxycarbonylphenyl) furan-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methoxycarbonylphenyl) furan-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methoxycarbonylphenyl) furan-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan-2-carboxylic acid (4-carbomethoxyphenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10O5/c1-16-12(14)9-4-6-10(7-5-9)18-13(15)11-3-2-8-17-11/h2-8H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RMSISLCXWKNXQM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=CO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=CO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.05282342 18 0 0 0 0 0 0 0 1 -1