28369536 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 35 8 8 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 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 17 16 5 9 8 17 5 6 7 18 19 8 20 10 21 11 12 13 11 22 23 14 24 15 25 16 26 16 27 28 29 30 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 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 4.5981 4.5981 2 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 3.732 3.732 5.4641 3.732 5.4641 4.5981 2 3.52 3.1215 2.3291 5.135 5.135 3.732 3.1951 6.001 3.1951 6.001 1.38 2 2.62 4.25 0.25 -3.25 -1.25 -0.25 -1.75 -1.75 -2.75 1.25 -2.75 -3.25 1.75 1.75 2.75 2.75 3.25 -4.25 0.3326 -0.3577 -1.44 -1.44 -3.06 -3.87 1.44 1.44 3.06 3.06 -4.25 -4.87 -4.25 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 8 9 9 10 12 13 14 15 6 7 8 10 11 12 13 11 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 214 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA17C0C0300E00100100000000000020020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[(3-methoxyphenyl)methoxy]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[(3-methoxyphenyl)methoxy]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[(3-methoxyphenyl)methoxy]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-[(3-methoxyphenyl)methoxy]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromanyl-4-[(3-methoxyphenyl)methoxy]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-bromo-4-m-anisyloxy-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H13BrO2/c1-16-14-4-2-3-11(9-14)10-17-13-7-5-12(15)6-8-13/h2-9H,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WMPLHYFMDVIJLL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.00989 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H13BrO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)COC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)COC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.00989 17 0 0 0 0 0 0 0 1 -1