53494929 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 38 39 8 8 8 8 8 7 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 15 16 17 17 18 19 20 20 20 21 21 21 22 22 22 9 20 10 21 11 22 12 16 7 12 16 13 23 24 14 15 17 10 11 14 15 18 18 27 25 26 19 19 28 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 8 28 19 16 30 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 31 32 33 34 35 36 37 38 39 4.5981 6.3301 2.866 8.3176 6.3301 7.1962 7.3007 4.5981 4.5981 5.4641 3.732 8.1097 8.2788 5.4641 3.732 6.3301 4.5981 8.7788 5.4641 3.732 7.1962 2 7.2359 6.6807 6.001 3.1951 8.531 4.0611 9.3954 5.4641 3.422 3.1951 4.042 7.5062 7.7331 6.8862 2.31 1.4631 1.69 -2.6012 -1.6012 -1.6012 0.5139 0.3988 1.8988 2.8933 0.3988 -1.6012 -1.1012 -1.1012 1.4921 3.1012 -0.1012 -0.1012 1.3988 1.3988 2.2352 1.8988 -3.1012 -1.1012 -1.1012 3.5099 2.8933 0.2088 0.2088 3.6676 1.7088 2.1704 2.5188 -2.5643 -3.4112 -3.6382 -1.6382 -0.7912 -0.5643 -0.5643 -0.7912 -1.6382 8 8 8 8 8 8 8 8 9 9 10 11 14 15 10 11 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07A3800000000000000000000000000000100000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D272284311A80302225C6358AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyrrol-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2H-pyrrol-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(<I>Z</I>)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2<I>H</I>-pyrrol-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyrrol-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyrrol-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(Z)-3-(3,4,5-trimethoxyphenyl)acryloyl]-3-pyrrolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-7,9-10H,8H2,1-3H3/b7-6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RZTXFCPQEOFMDN-SREVYHEPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.11067264 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H17NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CC=CC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)N2CC=CC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.11067264 22 0 0 0 1 1 0 0 1 -1