6476411 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 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 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 18 18 20 20 20 21 21 21 10 19 8 20 14 21 19 6 7 9 11 22 12 23 11 12 16 24 13 15 25 26 14 27 18 17 28 17 29 30 19 31 32 33 34 35 36 37 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 9 5 24 16 17 29 1 1 15 10 28 17 30 16 2 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 7.1962 2.866 7.1962 8.9282 2.866 2 3.732 2.866 2.866 6.3301 2 3.732 6.3301 7.1962 5.4641 3.732 4.5981 8.0622 8.0622 2 8.0622 1.4631 4.269 2.3291 1.4631 4.269 5.7932 5.4641 3.732 4.5981 8.5991 2.31 1.4631 1.69 8.3722 8.5991 7.7522 -2.19 2.31 0.81 -2.19 -0.69 -0.19 -0.19 1.31 -1.69 -1.69 0.81 0.81 -0.69 -0.19 -2.19 -2.19 -1.69 -0.69 -1.69 2.81 1.31 -0.5 -0.5 -2 1.12 1.12 -0.38 -2.81 -2.81 -1.07 -0.38 3.3469 3.12 2.2731 0.7731 1.62 1.8469 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 8 8 10 13 14 18 10 19 6 7 11 12 11 12 13 14 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 477 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000304000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[(1<I>E</I>,3<I>Z</I>)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16O4/c1-19-14-9-7-13(8-10-14)5-3-4-6-15-11-16(20-2)12-17(18)21-15/h3-12H,1-2H3/b5-3-,6-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XSBSHSABOSMTDC-CIIODKQPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC=CC2=CC(=CC(=O)O2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=C\C=C\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 2021.10.14 284.10485899 21 0 0 0 2 2 0 0 1 -1