2001062 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 8 8 10 10 11 11 12 13 14 14 15 16 16 16 16 18 18 19 19 20 20 20 21 7 8 12 17 15 21 9 17 7 9 11 10 9 14 12 22 13 23 13 24 15 25 18 17 20 26 27 19 28 21 29 30 31 32 33 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 8 1 9 14 15 25 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 8.1424 4.5981 11.2205 8.453 3.732 7.1962 7.1962 8.726 8.1424 6.3301 6.3301 5.4641 5.4641 9.726 10.226 2.866 3.732 9.8192 10.5624 2 11.4284 6.3301 6.3301 4.9272 10.036 2.4675 3.2646 9.2128 10.4976 2.31 1.4631 1.69 11.9948 -0.458 -0.6533 -0.6238 2.102 0.8467 0.8467 -0.1533 0.3467 1.1515 -0.6533 1.3467 -0.1533 0.8467 0.3467 -0.5193 -0.6533 -0.1533 -1.4328 -2.102 -0.1533 -1.602 -1.2733 1.9667 1.1567 0.8837 -1.1282 -1.1282 -1.5618 -2.7186 0.3837 0.1567 -0.6902 -1.8542 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 10 11 12 15 18 19 15 21 7 11 10 12 13 13 18 19 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 456 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C078380000000000000000000000000000012240000030000000000000004801C000001A00000000000C04A09802320E800004408802A8D288020208002420000888014608C80C273684351E823B60A5E01508A98788ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2Z)-2-(2-furylmethylene)-3-oxo-benzofuran-6-yl] propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propanoic acid [(2Z)-2-(2-furanylmethylidene)-3-oxo-6-benzofuranyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>Z</I>)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2Z)-2-(furan-2-ylmethylidene)-3-oxidanylidene-1-benzofuran-6-yl] propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 propionic acid [(2Z)-2-(2-furfurylidene)-3-keto-coumaran-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12O5/c1-2-15(17)20-11-5-6-12-13(9-11)21-14(16(12)18)8-10-4-3-7-19-10/h3-9H,2H2,1H3/b14-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MKNWMFNXCVCFLZ-ZSOIEALJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.06847348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=CO3)O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)OC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=CO3)/O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.06847348 21 0 0 0 1 1 0 0 1 -1