4068931 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 7 7 6 6 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 2 2 3 3 4 4 4 5 5 6 6 6 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 8 16 23 12 36 5 8 9 7 24 7 8 10 17 13 14 11 25 12 15 16 19 26 20 27 18 28 21 29 30 21 31 22 33 22 34 32 35 37 38 39 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 8 10 11 25 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 29 30 31 32 33 34 35 36 37 38 39 4.4964 2.5369 2.5369 6.2177 6.7177 5.135 6.0486 5.2395 6.6244 4.269 4.269 3.403 6.0366 7.619 5.135 3.403 6.2565 5.135 6.4434 8.0257 4.269 7.4379 2.5369 7.3343 3.732 5.42 7.9834 5.672 5.7957 6.8461 5.672 4.269 6.079 8.6423 7.6901 2 1.9169 2.5369 3.1569 1.9421 -3.2215 -1.2215 1.4809 0.6149 0.2785 -0.1283 1.273 2.3944 -0.2215 -1.2215 -1.7215 3.2035 2.499 -1.7215 -2.7215 -1.1064 -2.7215 4.117 3.4125 -3.2215 4.2215 -4.2215 0.5501 0.0885 3.1386 1.9974 -1.4115 -1.5213 -1.298 -3.0315 -3.8415 4.6186 3.4773 4.7879 -1.5315 -4.2215 -4.8415 -4.2215 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 6 9 9 11 11 12 13 14 15 16 18 19 20 5 8 7 7 8 10 13 14 12 15 16 19 20 18 21 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B3000000000000000000000000000000160000000306000000000000000014000001E00180800000C0C81980232C682620600880225525000820C002122001AA80106ECC80D262AC6F19B84702B64C411CBF98790C0300E00000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-hydroxy-3-methoxy-phenyl)methylene]-5-methylene-2-phenyl-pyrazolidin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylene-2-phenyl-3-pyrazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-methoxy-2-oxidanyl-phenyl)methylidene]-5-methylidene-2-phenyl-pyrazolidin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-hydroxy-3-methoxy-benzylidene)-5-methylene-2-phenyl-pyrazolidin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N2O3/c1-12-15(11-13-7-6-10-16(23-2)17(13)21)18(22)20(19-12)14-8-4-3-5-9-14/h3-11,19,21H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FDMVDCYVQFCYJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11609238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11609238 23 0 0 0 1 0 1 0 1 -1