2263521 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 8 8 7 6 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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 3 13 13 5 5 8 9 6 12 13 10 11 14 10 23 11 24 25 26 15 27 28 29 30 17 31 17 18 19 32 20 33 21 34 22 35 22 36 37 1 1 2 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 5 13 12 27 15 2 1 15 12 31 17 32 16 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 2.366 3.9538 2.057 2.866 2.866 3.675 2.866 2 3.732 2 3.732 4.6261 3.366 2.866 5.3692 7.0634 6.3203 8.0145 6.8555 8.7576 7.5987 8.5497 1.4631 4.269 1.4631 4.269 4.755 2.246 2.866 3.486 5.2403 6.4492 8.1434 6.2659 9.3473 7.4698 9.0105 2.0612 2.8702 1.1101 -0.4776 0.5224 1.1101 -2.4776 -0.9776 -0.9776 -1.9776 -1.9776 0.8011 2.0612 -3.4776 1.4702 1.8304 1.1612 1.5214 2.8085 2.1905 3.4776 3.1686 -0.6676 -0.6676 -2.2877 -2.2877 0.1947 -3.4776 -4.0976 -3.4776 2.0767 0.5548 0.9149 3.0001 1.9989 4.0841 3.5835 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 9 16 16 18 19 20 21 8 9 10 11 10 11 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 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 00000371C07A3000000000000000000000000000000100000000306000000000000000014000001E00040000000C08819800320880100000A80320F208000200002000000888012000D80824B280111080300024800008898788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-4-[(E)-3-phenylprop-2-enylidene]-3-(p-tolyl)isoxazol-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-3-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]-5-isoxazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>Z</I>)-3-(4-methylphenyl)-4-[(<I>E</I>)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-3-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-3-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]-1,2-oxazol-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4Z)-4-[(E)-3-phenylprop-2-enylidene]-3-(p-tolyl)-2-isoxazolin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H15NO2/c1-14-10-12-16(13-11-14)18-17(19(21)22-20-18)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3/b8-5+,17-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OCPXVDAZLOMXLU-WIXUPIFPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.110278721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H15NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NOC(=O)C2=CC=CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C\2=NOC(=O)/C2=C\C=C\C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.110278721 22 0 0 0 2 2 0 0 1 -1