59972531 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 16 18 18 18 5 17 12 18 17 8 10 11 7 9 7 15 16 19 9 20 21 13 22 14 23 13 14 24 25 17 26 27 28 29 30 31 32 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 8 4 20 9 21 5 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 8.9282 2.866 10.6603 5.4641 8.0622 8.9282 8.0622 6.3301 7.1962 4.5981 5.4641 3.732 3.732 4.5981 9.7942 8.9282 9.7942 2 7.5252 6.3301 7.1962 4.5981 6.001 3.1951 4.5981 10.3312 9.5482 8.9282 8.3082 2.31 1.4631 1.69 -0.75 -2.25 -0.75 -0.75 -0.25 1.25 0.75 -0.25 -0.75 -0.25 -1.75 -1.75 -0.75 -2.25 0.75 2.25 -0.25 -1.75 1.06 0.37 -1.37 0.37 -2.06 -0.44 -2.87 1.06 2.25 2.87 2.25 -1.2131 -1.44 -2.2869 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 6 10 11 12 12 15 5 17 10 11 7 7 15 13 14 13 14 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000000000000000000000000000000000000304000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-(4-methoxyphenyl)vinyl]-4-methyl-pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(<I>E</I>)-2-(4-methoxyphenyl)ethenyl]-4-methylpyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(E)-2-(4-methoxyphenyl)vinyl]-4-methyl-pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14O3/c1-11-9-14(18-15(16)10-11)8-5-12-3-6-13(17-2)7-4-12/h3-10H,1-2H3/b8-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZQIFEGIURMLJAG-VMPITWQZSA-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 2021.05.07 242.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)OC(=C1)C=CC2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)OC(=C1)/C=C/C2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.094294304 18 0 0 0 1 1 0 0 1 -1