61531785 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 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 20 19 6 7 8 14 11 20 6 9 10 21 22 8 23 24 25 26 11 27 12 28 13 13 29 30 15 16 17 31 18 32 19 33 19 34 35 36 37 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 8.9282 4.5981 5.4641 2 3.732 3.732 4.5981 5.4641 2.866 4.5981 2.866 4.5981 3.732 6.3301 7.1962 6.3301 8.0622 7.1962 8.0622 2 3.52 3.1215 4.386 3.9875 5.6762 6.0747 2.3291 5.135 5.135 3.732 7.1962 5.7932 8.5991 7.1962 1.38 2 2.62 4.5 -0 2.5 -3.5 -1.5 -0.5 1 1.5 -2 -2 -3 -3 -3.5 3 2.5 4 3 4.5 4 -4.5 0.0826 -0.6077 1.5826 0.8923 0.9174 1.6077 -1.69 -1.69 -3.31 -4.12 1.88 4.31 2.69 5.12 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 11 12 14 14 15 16 17 18 9 10 11 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-methoxyphenyl)methoxy]ethoxy]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromanyl-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-(2-m-anisyloxyethoxy)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17BrO3/c1-18-16-4-2-3-13(11-16)12-19-9-10-20-15-7-5-14(17)6-8-15/h2-8,11H,9-10,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CNUZKKXEFAFBAA-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 COC1=CC=CC(=C1)COCCOC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)COCCOC2=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