53665601 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 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 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 14 15 16 16 16 5 13 12 16 13 5 7 9 17 18 8 10 11 8 19 20 13 21 14 22 15 23 14 15 24 25 26 27 28 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 4 19 8 6 20 3 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 3.232 2.866 4.8198 3.732 2.923 2.866 3.732 2.866 4.5411 2 3.732 2.866 4.232 2 3.732 2 2.3566 2.613 4.269 2.3291 5.1307 1.4631 4.269 1.4631 4.269 1.69 1.4631 2.31 3.3649 -3.6739 4.1739 1.8261 2.4139 -0.6739 0.8261 0.3261 2.4139 -1.1739 -1.1739 -2.6739 3.3649 -2.1739 -2.1739 -4.1739 2.666 1.8769 0.5161 0.6361 2.2223 -0.8639 -0.8639 -2.4839 -2.4839 -3.637 -4.4839 -4.7109 8 8 1 8 8 8 8 6 6 7 10 11 12 12 10 11 8 14 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 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 00000371C0703000000000000000000000000000000100000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)vinyl]-2H-furan-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)ethenyl]-2H-furan-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)ethenyl]-2<I>H</I>-furan-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)ethenyl]-2H-furan-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)ethenyl]-2H-furan-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methoxyphenyl)vinyl]-2H-furan-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12O3/c1-15-12-6-4-10(5-7-12)2-3-11-8-13(14)16-9-11/h2-8H,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWIWRZFDDQJQGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC2=CC(=O)OC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC2=CC(=O)OC2 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 2021.10.14 216.078644241 16 0 0 0 1 0 1 0 1 -1