5337766 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 17 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 2 2 3 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 18 5 10 10 21 6 23 7 8 9 10 12 13 11 22 16 17 14 24 15 25 18 26 18 27 19 28 20 29 21 30 21 31 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 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 3.3987 2.8987 4.4865 8.1313 2.5896 3.3987 4.2077 3.3987 5.1588 3.8987 5.9019 4.2647 2.5326 4.2647 2.5326 6.853 5.694 3.3987 7.5961 6.4371 7.3882 5.2876 2 4.8016 1.9957 4.8016 1.9957 6.9818 5.1043 8.1858 6.3082 -3.4776 2.0612 2.8702 3.4776 1.1101 0.5224 1.1101 -0.4776 0.8011 2.0612 1.4702 -0.9776 -0.9776 -1.9776 -1.9776 1.1612 2.4484 -2.4776 1.8304 3.1175 2.8085 0.1947 0.9185 -0.6676 -0.6676 -2.2877 -2.2877 0.5548 2.64 1.6388 3.724 8 8 8 8 8 8 8 8 8 8 8 2 2 5 6 7 8 8 12 13 14 15 5 10 6 7 10 12 13 14 15 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A3000040000000000000000000000000100000000304000000000000000010000001E02140000000C0E8198203008805000008802A4D248008200002005002888010006C808242281931180300060C0000889C71080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2H-isoxazol-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2H-isoxazol-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2<I>H</I>-1,2-oxazol-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2H-1,2-oxazol-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]-2H-1,2-oxazol-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-4-[(4-ketocyclohexa-2,5-dien-1-ylidene)methyl]-3-isoxazolin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H10ClNO3/c17-12-5-3-11(4-6-12)15-14(16(20)21-18-15)9-10-1-7-13(19)8-2-10/h1-9,18H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZWIUQXJARFWPRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.0349209 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H10ClNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.71 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=O)C=CC1=CC2=C(NOC2=O)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=O)C=CC1=CC2=C(NOC2=O)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.0349209 21 0 0 0 0 0 0 0 1 -1