16376440 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 3 3 4 4 5 5 6 6 6 7 8 8 10 10 10 11 12 12 13 13 14 14 15 16 17 17 18 19 20 21 21 21 7 8 9 18 21 15 29 19 30 7 9 12 13 9 11 11 14 17 22 16 23 15 24 18 25 16 26 20 27 19 20 28 31 32 33 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 8 1 9 11 10 22 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 6.0812 6.3919 7.6648 2.5369 9.6648 5.135 5.135 6.6648 6.0812 8.1648 7.6648 4.269 4.269 7.6648 3.403 3.403 9.1648 8.1648 9.1648 9.6648 8.1648 7.9748 4.269 4.269 7.0448 2.866 9.4748 10.2848 2 10.2848 7.6279 8.4748 8.7018 0.4827 3.0427 -2.1767 0.2874 -2.1767 1.7874 0.7874 1.2874 2.0922 0.4214 1.2874 2.2874 0.2874 -0.4446 0.7874 1.7874 0.4214 -1.3106 -1.3106 -0.4446 -3.0427 1.8244 2.9074 -0.3326 -0.4446 2.0974 0.9583 -0.4446 0.5974 -2.1767 -3.3527 -3.5796 -2.7327 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 10 10 12 13 14 15 17 18 19 7 12 13 14 17 16 15 18 16 20 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783800000000000000000000000000000120000000306000000000000048014000001A00000800000C048098023206800006008802A05200020208002420000888014688C80D273686351E827963A5E0150BB98788ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxy-phenyl)methylene]benzofuran-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-benzofuranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-6-oxidanyl-1-benzofuran-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-6-hydroxy-2-vanillylidene-coumaran-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPSPCMSCDNHZJM-CHHVJCJISA-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 COC1=C(C=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76 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