25180933 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 8 8 8 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 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 14 16 18 18 18 6 15 8 18 15 9 10 16 7 13 17 7 14 19 11 12 11 20 12 21 22 23 15 24 25 26 27 17 28 29 30 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 3 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 30 3.732 3.732 2 3.732 3.732 4.5981 4.5981 3.732 2.866 4.5981 2.866 4.5981 2.866 5.4641 2.866 3.732 3.732 4.5981 5.135 2.3291 5.135 2.3291 5.135 2.3291 5.1541 6.001 5.7741 4.9081 5.135 4.2881 -4.25 3.75 -4.25 0.75 -2.25 -3.75 -2.75 2.75 1.25 1.25 2.25 2.25 -2.75 -4.25 -3.75 -0.25 -1.25 4.25 -2.44 0.94 0.94 2.56 2.56 -2.44 -4.7869 -4.56 -3.7131 3.7131 4.56 4.7869 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 8 8 9 10 13 6 15 9 10 7 13 7 11 12 11 12 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0703000000000000000000000000000000000000000304000000000000000010000001A00000000000C04809802320E80000400C81220D208080208002020000888000608C80C262284311A82302024C01108A90780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-methoxyphenyl)ethynyl]-6-methylpyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-methoxyphenyl)ethynyl]-6-methylpyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O3/c1-11-9-13(10-15(16)18-11)4-3-12-5-7-14(17-2)8-6-12/h5-10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IVKOLYSUGFMAKY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=O)O1)C#CC2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=O)O1)C#CC2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.078644241 18 0 0 0 0 0 0 0 1 -1