65326326 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 35 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 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 16 17 17 18 19 19 19 14 7 8 15 19 6 9 10 7 13 14 16 22 23 20 21 11 12 11 24 12 25 26 27 15 28 17 18 29 30 31 18 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 2 4.5981 5.4641 4.5981 3.732 4.5981 3.732 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2.866 4.5981 5.4641 2.866 3.732 5.4641 3.52 3.1215 4.386 3.9875 3.1951 6.001 3.1951 6.001 5.135 5.7741 6.001 5.1541 2.3291 3.732 4.8441 5.4641 6.0841 -1.5 0 -3.5 3 -1.5 4 -0.5 1 2.5 2.5 1.5 1.5 -2 -2 -3 4.5 -3 -3.5 -4.5 0.0826 -0.6077 4.5826 3.8923 2.81 2.81 1.19 1.19 -1.69 3.9631 4.81 5.0369 -3.31 -4.12 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 8 9 10 13 14 15 17 9 10 13 14 11 12 11 12 15 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA17C0C0B00E20100100000080004020020000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-[(4-ethylphenoxy)methyl]-4-methoxy-benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-[(4-ethylphenoxy)methyl]-4-methoxybenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-[(4-ethylphenoxy)methyl]-4-methoxybenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-[(4-ethylphenoxy)methyl]-4-methoxybenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromanyl-2-[(4-ethylphenoxy)methyl]-4-methoxy-benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-2-[(4-ethylphenoxy)methyl]-4-methoxy-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17BrO2/c1-3-12-4-6-14(7-5-12)19-11-13-10-15(18-2)8-9-16(13)17/h4-10H,3,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWBHEQLTPMHMIA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.04119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17BrO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 321.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)OCC2=C(C=CC(=C2)OC)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)OCC2=C(C=CC(=C2)OC)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.04119 19 0 0 0 0 0 0 0 1 -1