71535506 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 40 41 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 1 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 11 12 12 13 13 13 14 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 10 11 17 20 18 21 19 22 8 10 11 8 9 23 24 25 26 10 27 28 12 14 29 14 15 16 30 18 31 17 32 19 19 33 34 35 36 37 38 39 40 41 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 12 11 29 14 30 13 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 38 39 40 41 7.4516 4.5981 2.866 6.3301 4.5981 6.3301 7.4128 6.4347 7.9128 7.2437 5.4641 5.4641 4.5981 4.5981 5.4641 3.732 3.732 5.4641 4.5981 2 7.1962 3.732 7.9792 7.2212 6.3698 5.8147 8.3277 8.4144 6.001 4.0611 6.001 3.1951 2.31 1.4631 1.69 7.5062 7.7331 6.8862 3.422 3.1951 4.042 1.2639 2.6488 -2.3512 -2.3512 -3.3512 2.6488 3.8512 3.6433 2.9852 2.242 2.1488 1.1488 -0.3512 0.6488 -0.8512 -0.8512 -1.8512 -1.8512 -2.3512 -1.8512 -1.8512 -3.8512 4.1034 4.4409 4.2599 3.6433 2.5244 3.3496 0.8388 0.9588 -0.5412 -0.5412 -1.3143 -1.5412 -2.3882 -2.3882 -1.5412 -1.3143 -3.3143 -4.1612 -4.3882 8 8 8 8 8 8 13 13 15 16 17 18 15 16 18 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 422 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 00000371E07A3800000000000000000000000000000160000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888010E88C80D273284B11A84302225C6358AA98784E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2-pyrrolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(<I>E</I>)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-3-(3,4,5-trimethoxyphenyl)acryloyl]-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YLCDYVPFKMKRKE-VOTSOKGWSA-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 2021.10.14 305.12632271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCCC2=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 2021.10.14 305.12632271 22 0 0 0 1 1 0 0 1 -1