68840057 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 35 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 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 9 13 4 5 19 20 7 8 12 21 22 7 9 10 23 11 24 25 26 11 27 28 29 30 31 14 15 16 32 17 33 18 34 18 35 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 33 34 35 5.4641 5.4641 2.866 3.732 2.866 4.5981 3.732 4.5981 4.5981 5.4641 5.4641 2 5.4641 6.3301 4.5981 6.3301 4.5981 5.4641 2.654 2.2554 3.0781 3.4766 3.1951 4.5981 4.386 3.9875 6.001 6.001 1.69 1.4631 2.31 6.8671 4.0611 6.8671 4.0611 4.5 0.5 -3 -2.5 -4 -1 -1.5 -3 -0 -1.5 -2.5 -4.5 1.5 2 2 3 3 3.5 -2.4174 -3.1077 -4.5826 -3.8923 -1.19 -3.62 0.5826 -0.1077 -1.19 -2.81 -3.9631 -4.81 -5.0369 1.69 1.69 3.31 3.31 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 10 13 13 14 15 16 17 7 8 7 10 11 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 223 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0782000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0E00E00100200000000000020040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-propylphenyl)methoxy]benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-propylphenyl)methoxy]benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-propylphenyl)methoxy]benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-[(3-propylphenyl)methoxy]benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromanyl-4-[(3-propylphenyl)methoxy]benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-bromo-4-(3-propylbenzyl)oxy-benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H17BrO/c1-2-4-13-5-3-6-14(11-13)12-18-16-9-7-15(17)8-10-16/h3,5-11H,2,4,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XNHAUYIZYQJRRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.04628 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H17BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC(=CC=C1)COC2=CC=C(C=C2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=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 2021.05.07 304.04628 18 0 0 0 0 0 0 0 1 -1