23724343 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 8 8 8 8 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 2 3 4 5 5 5 6 6 6 7 7 7 8 10 10 11 12 12 14 14 14 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 8 13 9 13 22 10 11 26 8 9 12 9 11 13 16 15 17 24 18 25 15 20 22 27 19 28 21 29 19 30 31 21 32 33 23 34 35 36 1 1 2 2 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 7 9 13 11 5 24 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 4.666 4.666 6.3981 9.8622 6.3981 3.8 5.5321 3.8 4.666 7.2641 6.3981 2.9061 5.5321 8.9962 8.1301 2.9061 7.2641 2 2 8.9962 8.1301 9.8622 10.7282 6.935 2.9132 5.8612 8.1301 2.9132 6.7272 1.4643 1.4643 9.5331 8.1301 11.0382 11.2651 10.4182 -2.4827 0.5173 -2.4827 -0.4827 0.5173 -0.9827 -0.9827 -1.9827 -0.4827 1.0173 -0.4827 -0.448 -1.9827 1.0173 0.5173 -2.5173 2.0173 -0.9619 -2.0035 2.0173 2.5173 0.5173 1.0173 -0.7927 0.172 0.8273 -0.1027 -3.1373 2.3273 -0.6498 -2.3156 2.3273 3.1373 0.4804 1.3273 1.5543 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 10 10 12 14 14 16 17 18 20 8 12 16 15 17 18 15 20 19 21 19 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 539 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3800000000000000000000000000000000000000346080000000000000914000001E00100000000C0CC1980432CE82C004008802A4D648008208002522000888810E6CC80C2636CCB59B863B68E4F01148E9C79CCCA0CE00000040000800000000008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(3-acetylanilino)methylene]chromane-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(3-acetylanilino)methylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>E</I>)-3-[(3-acetylanilino)methylidene]chromene-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(3-acetylanilino)methylidene]chromene-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[[(3-ethanoylphenyl)amino]methylidene]chromene-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(3-acetylanilino)methylene]chroman-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H13NO4/c1-11(20)12-5-4-6-13(9-12)19-10-15-17(21)14-7-2-3-8-16(14)23-18(15)22/h2-10,19H,1H3/b15-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QSVUQNPHTLRWSR-XNTDXEJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=CC=C1)NC=C2C(=O)C3=CC=CC=C3OC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=CC=C1)N/C=C/2\C(=O)C3=CC=CC=C3OC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.08445790 23 0 0 0 1 1 0 0 1 -1