23724374 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 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 12 13 14 14 15 15 17 17 18 19 19 20 21 21 22 23 23 23 24 24 24 10 16 13 23 18 24 11 16 9 12 26 10 11 15 11 12 16 13 14 17 25 19 18 27 21 28 22 29 20 20 30 31 22 32 33 34 35 36 37 38 39 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 8 11 16 12 6 25 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 37 38 39 4.666 8.1301 8.1301 4.666 6.3981 6.3981 3.8 5.5321 7.2641 3.8 4.666 6.3981 8.1301 7.2641 2.9061 5.5321 2.9061 8.1301 8.9962 8.9962 2 2 8.9962 8.9962 6.935 5.8612 6.7272 2.9132 2.9132 9.5331 9.5331 1.4643 1.4643 8.6862 9.5331 9.3062 9.3062 9.5331 8.6862 -3.2327 -1.2327 2.7673 -0.2327 -3.2327 -0.2327 -1.7327 -1.7327 0.2673 -2.7327 -1.2327 -1.2327 -0.2327 1.2673 -1.198 -2.7327 -3.2673 1.7673 0.2673 1.2673 -1.7118 -2.7535 -1.7327 3.2673 -1.5427 0.0773 1.5773 -0.578 -3.8873 -0.0427 1.5773 -1.3998 -3.0656 -2.2696 -2.0427 -1.1957 2.7304 3.5773 3.8043 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 13 14 15 17 18 19 21 10 15 13 14 17 19 18 21 22 20 20 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07A3800000000000000000000000000000000000000346080000000000000914000001E00100000000C0CC1980632CE82C004008802A4D648008208002522000888810F6CC80E2636CCB59B873B68E6F01958E9C7D8DCA3CE01000002000810000200000400102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,5-dimethoxyanilino)methylene]chromane-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,5-dimethoxyanilino)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-[(2,5-dimethoxyanilino)methylidene]chromene-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,5-dimethoxyanilino)methylidene]chromene-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[[(2,5-dimethoxyphenyl)amino]methylidene]chromene-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3E)-3-[(2,5-dimethoxyanilino)methylene]chroman-2,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H15NO5/c1-22-11-7-8-16(23-2)14(9-11)19-10-13-17(20)12-5-3-4-6-15(12)24-18(13)21/h3-10,19H,1-2H3/b13-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PXFBDHZSZSBPND-JLHYYAGUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.09502258 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H15NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)OC)NC=C2C(=O)C3=CC=CC=C3OC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)OC)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 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.09502258 24 0 0 0 1 1 0 0 1 -1