65326336 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 35 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 12 6 8 11 19 15 20 6 10 12 21 22 9 11 13 9 14 23 15 24 25 26 17 16 27 16 28 18 29 18 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 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 2 4.5981 2.866 5.4641 3.732 3.732 3.732 4.5981 3.732 4.5981 2.866 2.866 4.5981 5.4641 4.5981 5.4641 2.866 3.732 2 5.4641 3.52 3.1215 3.1951 5.135 2.2554 2.654 4.5981 6.001 6.001 2.3291 3.732 2.31 1.4631 1.69 4.8441 5.4641 6.0841 -1.5 0 4 -3.5 -1.5 -0.5 2.5 1 1.5 -2 3 -2 3 1.5 -3 2.5 -3 -3.5 4.5 -4.5 0.0826 -0.6077 1.19 -1.69 3.1077 2.4174 3.62 1.19 2.81 -3.31 -4.12 5.0369 4.81 3.9631 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 10 12 13 14 15 17 10 12 9 13 9 14 15 17 16 16 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA17C0C0300E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17BrO3/c1-18-10-12-4-3-5-15(8-12)20-11-13-9-14(19-2)6-7-16(13)17/h3-9H,10-11H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SJWACGKISAAEAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.03611 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17BrO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCC1=CC(=CC=C1)OCC2=C(C=CC(=C2)OC)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCC1=CC(=CC=C1)OCC2=C(C=CC(=C2)OC)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 27.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.03611 20 0 0 0 0 0 0 0 1 -1