63984220 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 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 20 19 6 7 9 14 10 20 8 10 11 8 12 9 21 22 23 24 25 26 27 13 28 13 29 30 15 16 17 31 18 32 19 33 19 34 35 36 37 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 6.3301 4.5981 6.3301 2.866 3.732 4.5981 5.4641 3.732 5.4641 2.866 4.5981 5.4641 5.4641 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 2 5.6762 6.0747 3.1951 5.252 4.8535 2.654 2.2554 4.5981 6.001 6.001 7.7331 4.9272 7.7331 4.9272 1.69 1.4631 2.31 5.25 -0.75 1.25 -4.75 -3.25 -1.75 -0.25 -2.25 0.75 -3.75 -3.75 -2.25 -3.25 2.25 2.75 2.75 3.75 3.75 4.25 -5.25 -0.8326 -0.1423 -1.94 1.3326 0.6423 -3.1674 -3.8577 -4.37 -1.94 -3.56 2.44 2.44 4.06 4.06 -4.7131 -5.56 -5.7869 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 12 14 14 15 16 17 18 8 11 8 12 13 13 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 254 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80D262284311A823820A4C0110AAA17C0C0300E00100100000000000020020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromanyl-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17BrO3/c1-18-12-13-3-2-4-16(11-13)20-10-9-19-15-7-5-14(17)6-8-15/h2-8,11H,9-10,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OQAGKUCSFTZVOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.03611 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H17BrO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC1=CC(=CC=C1)OCCOC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC1=CC(=CC=C1)OCCOC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 27.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.03611 20 0 0 0 0 0 0 0 1 -1