68839747 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 35 8 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 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 12 5 6 8 6 7 9 11 18 19 20 21 22 10 23 10 24 25 26 27 28 13 14 15 29 16 30 17 31 17 32 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 4.5981 4.5981 2.866 3.732 2 2.866 3.732 3.732 4.5981 4.5981 2 4.5981 5.4641 3.732 5.4641 3.732 4.5981 1.788 1.3894 2.3291 3.52 3.1215 3.732 5.135 5.135 1.38 2 2.62 6.001 3.1951 6.001 3.1951 4.25 0.25 -2.75 -1.25 -3.25 -1.75 -0.25 -3.25 -1.75 -2.75 -4.25 1.25 1.75 1.75 2.75 2.75 3.25 -2.6674 -3.3577 -1.44 0.3326 -0.3577 -3.87 -1.44 -3.06 -4.25 -4.87 -4.25 1.44 1.44 3.06 3.06 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 8 9 12 12 13 14 15 16 6 8 6 9 10 10 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 211 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0702000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0E00E00100200000000000020040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-ethylphenyl)methoxy]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-ethylphenyl)methoxy]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-ethylphenyl)methoxy]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-ethylphenyl)methoxy]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromanyl-4-[(3-ethylphenyl)methoxy]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-(3-ethylbenzyl)oxy-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H15BrO/c1-2-12-4-3-5-13(10-12)11-17-15-8-6-14(16)7-9-15/h3-10H,2,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SLMYJHYRIVDSBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.03063 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H15BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC(=CC=C1)COC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC(=CC=C1)COC2=CC=C(C=C2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.03063 17 0 0 0 0 0 0 0 1 -1