59200756 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 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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 7 12 8 21 11 22 6 15 6 9 11 10 8 10 9 23 24 14 13 25 26 16 17 15 27 28 18 29 19 30 20 31 20 32 33 34 35 36 37 38 39 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 32 33 34 35 36 37 38 39 4.5981 4.5981 8.0785 8.0901 7.1962 7.1962 5.4641 5.4641 6.3301 6.3301 8.0901 4.5981 3.732 8.9962 8.9962 2.866 3.732 2 2.866 2 4.5981 8.9387 6.3301 6.3301 4.8101 5.2087 9.5319 9.5319 2.866 4.269 1.4631 2.866 1.4631 5.2181 4.5981 3.9781 9.2549 9.472 8.6225 -0.2723 1.7277 2.7623 -0.3069 1.2277 0.2277 0.2277 1.2277 1.7277 -0.2723 1.7624 -1.2723 -1.7723 1.2485 0.2069 -1.2723 -2.7723 -1.7723 -3.2723 -2.7723 2.7277 3.2723 2.3477 -0.8923 -1.8549 -1.1646 1.5606 -0.1052 -0.6523 -3.0823 -1.4623 -3.8923 -3.0823 2.7277 3.3477 2.7277 2.739 3.5885 3.8056 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 5 6 7 7 8 11 13 13 14 16 17 18 19 6 15 6 9 11 10 8 10 9 14 16 17 15 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000C0CE19E063EC6F2081400A0033467440082882031222008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0BF0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-benzyloxy-4,6-dimethoxy-quinoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4,6-dimethoxy-7-phenylmethoxyquinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4,6-dimethoxy-7-phenylmethoxyquinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4,6-dimethoxy-7-phenylmethoxyquinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4,6-dimethoxy-7-phenylmethoxy-quinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-benzoxy-4,6-dimethoxy-quinoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17NO3/c1-20-16-8-9-19-15-11-18(17(21-2)10-14(15)16)22-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WTTOZMXQFMTGBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.12084340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C2C=C(C(=CC2=NC=C1)OCC3=CC=CC=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C2C=C(C(=CC2=NC=C1)OCC3=CC=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.12084340 22 0 0 0 0 0 0 0 1 -1