2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol

C145H179Br5Cl8F3IN8O34S — CID 159115089

About 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol

2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol (PubChem CID 159115089) has the molecular formula C145H179Br5Cl8F3IN8O34S and a molecular weight of 3477.16 g/mol. Its IUPAC name is 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol.

Molecular Properties

• Compound Name: 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol
• PubChem CID: 159115089
• Molecular Formula: C145H179Br5Cl8F3IN8O34S
• Molecular Weight: 3477.16 g/mol
• Exact Mass: 3466.47
• IUPAC Name: 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol
• SMILES: Brc1ccc(OCCI)cc1.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2CN(C(=O)OC(C)(C)C)CC1N2C.CCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C.CCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C(=O)OC(C)(C)C.CCOC(=O)C1C(=O)CC2CN(C(=O)OC(C)(C)C)CC1N2C.Cc1cc(Cl)c(O)c(Cl)c1.Cc1cc(Cl)c(OCCOc2ccc(Br)cc2)c(Cl)c1.OCCBr.OCCOc1ccc(Br)cc1.Oc1ccc(Br)cc1
• InChI: InChI=1S/C35H44Cl2N2O8.C31H38Cl2N2O6.C17H25F3N2O7S.C16H26N2O5.C15H13BrCl2O2.C8H8BrIO.C8H9BrO2.C7H6Cl2O.C6H5BrO.C2H5BrO/c1-9-43-31(40)29-25(22-10-12-24(13-11-22)44-14-15-45-30-26(36)16-21(2)17-27(30)37)18-23-19-38(32(41)46-34(3,4)5)20-28(29)39(23)33(42)47-35(6,7)8;1-7-38-29(36)27-23(16-21-17-35(18-26(27)34(21)6)30(37)41-31(3,4)5)20-8-10-22(11-9-20)39-12-13-40-28-24(32)14-19(2)15-25(28)33;1-6-27-14(23)13-11-9-22(15(24)28-16(2,3)4)8-10(21(11)5)7-12(13)29-30(25,26)17(18,19)20;1-6-22-14(20)13-11-9-18(15(21)23-16(2,3)4)8-10(17(11)5)7-12(13)19;1-10-8-13(17)15(14(18)9-10)20-7-6-19-12-4-2-11(16)3-5-12;2*9-7-1-3-8(4-2-7)11-6-5-10;1-4-2-5(8)7(10)6(9)3-4;7-5-1-3-6(8)4-2-5;3-1-2-4/h10-13,16-17,23,28H,9,14-15,18-20H2,1-8H3;8-11,14-15,21,26H,7,12-13,16-18H2,1-6H3;10-11H,6-9H2,1-5H3;10-11,13H,6-9H2,1-5H3;2-5,8-9H,6-7H2,1H3;1-4H,5-6H2;1-4,10H,5-6H2;2-3,10H,1H3;1-4,8H;4H,1-2H2
• InChIKey: KEZDGJZKPMBMRM-UHFFFAOYSA-N
• XLogP: 33.30
• TPSA: 477.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3477.16
LogP ≤ 5	33.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol?

The IUPAC name of 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol (CID 159115089) is 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol.

What is the SMILES notation for 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol?

The canonical SMILES for 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol is Brc1ccc(OCCI)cc1.CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC2CN(C(=O)OC(C)(C)C)CC1N2C.CCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C.CCOC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CC2CN(C(=O)OC(C)(C)C)CC1N2C(=O)OC(C)(C)C.CCOC(=O)C1C(=O)CC2CN(C(=O)OC(C)(C)C)CC1N2C.Cc1cc(Cl)c(O)c(Cl)c1.Cc1cc(Cl)c(OCCOc2ccc(Br)cc2)c(Cl)c1.OCCBr.OCCOc1ccc(Br)cc1.Oc1ccc(Br)cc1.

What is the InChIKey of 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol?

The InChIKey is KEZDGJZKPMBMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Cl2N2O8.C31H38Cl2N2O6.C17H25F3N2O7S.C16H26N2O5.C15H13BrCl2O2.C8H8BrIO.C8H9BrO2.C7H6Cl2O.C6H5BrO.C2H5BrO/c1-9-43-31(40)29-25(22-10-12-24(13-11-22)44-14-15-45-30-26(36)16-21(2)17-27(30)37)18-23-19-38(32(41)46-34(3,4)5)20-28(29)39(23)33(42)47-35(6,7)8;1-7-38-29(36)27-23(16-21-17-35(18-26(27)34(21)6)30(37)41-31(3,4)5)20-8-10-22(11-9-20)39-12-13-40-28-24(32)14-19(2)15-25(28)33;1-6-27-14(23)13-11-9-22(15(24)28-16(2,3)4)8-10(21(11)5)7-12(13)29-30(25,26)17(18,19)20;1-6-22-14(20)13-11-9-18(15(21)23-16(2,3)4)8-10(17(11)5)7-12(13)19;1-10-8-13(17)15(14(18)9-10)20-7-6-19-12-4-2-11(16)3-5-12;2*9-7-1-3-8(4-2-7)11-6-5-10;1-4-2-5(8)7(10)6(9)3-4;7-5-1-3-6(8)4-2-5;3-1-2-4/h10-13,16-17,23,28H,9,14-15,18-20H2,1-8H3;8-11,14-15,21,26H,7,12-13,16-18H2,1-6H3;10-11H,6-9H2,1-5H3;10-11,13H,6-9H2,1-5H3;2-5,8-9H,6-7H2,1H3;1-4H,5-6H2;1-4,10H,5-6H2;2-3,10H,1H3;1-4,8H;4H,1-2H2.

What are the key properties of 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol?

2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol has a molecular weight of 3477.16 g/mol, XLogP of 33.30, 34 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethanol;1-bromo-4-(2-iodoethoxy)benzene;4-bromophenol;2-(4-bromophenoxy)ethanol;2-[2-(4-bromophenoxy)ethoxy]-1,3-dichloro-5-methylbenzene;3-O-tert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate;3-O-tert-butyl 6-O-ethyl 9-methyl-7-(trifluoromethylsulfonyloxy)-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate;3-O,9-O-ditert-butyl 6-O-ethyl 7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate;2,6-dichloro-4-methylphenol is sourced from PubChem (CID 159115089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).