13237931 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 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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 16 16 16 17 17 17 6 15 10 17 13 16 15 6 7 8 9 11 18 12 19 13 20 11 12 21 22 14 15 23 24 25 26 27 28 29 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 29 6.3301 2 6.3301 8.0622 4.5981 5.4641 3.732 4.5981 5.4641 2.866 2.866 3.732 6.3301 7.1962 7.1962 7.1962 2 3.732 5.135 4.9272 2.3291 3.732 7.7331 7.5062 7.7331 6.8862 1.38 2 2.62 -0.5 -2 2.5 -0.5 -0.5 -0 -0 -1.5 1 -1.5 -0.5 -2 1.5 1 -0 3 -3 0.62 -1.81 1.31 -0.19 -2.62 1.31 2.4631 3.31 3.5369 -3 -3.62 -3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 8 9 10 10 13 14 6 15 7 8 9 11 12 13 11 12 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 348 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000304000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780E02C0E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(4-methoxyphenyl)pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(4-methoxyphenyl)-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(4-methoxyphenyl)pyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(4-methoxyphenyl)pyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(4-methoxyphenyl)pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(4-methoxyphenyl)pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12O4/c1-15-10-5-3-9(4-6-10)12-7-11(16-2)8-13(14)17-12/h3-8H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UZRWFEOBOBPOOU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CC(=CC(=O)O2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CC(=CC(=O)O2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.07355886 17 0 0 0 0 0 0 0 1 -1