2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate

C33H47Br3O10 — CID 159076338

IUPAC2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESBrCCOC1CCCCO1.C.COC(=O)c1ccc(Br)c(O)c1C.COC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C
InChIInChI=1S/C16H21BrO5.C9H9BrO3.C7H13BrO2.CH4/c1-11-12(16(18)19-2)6-7-13(17)15(11)22-10-9-21-14-5-3-4-8-20-14;1-5-6(9(12)13-2)3-4-7(10)8(5)11;8-4-6-10-7-3-1-2-5-9-7;/h6-7,14H,3-5,8-10H2,1-2H3;3-4,11H,1-2H3;7H,1-6H2;1H4
InChIKeyKAHJXHTZITZRDW-UHFFFAOYSA-N
MW843.44 g/mol
LogP8.28
Rot. Bonds10

About 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate

2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate (PubChem CID 159076338) has the molecular formula C33H47Br3O10 and a molecular weight of 843.44 g/mol. Its IUPAC name is 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate.

Molecular Properties

Compound Name2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
PubChem CID159076338
Molecular FormulaC33H47Br3O10
Molecular Weight843.44 g/mol
Exact Mass840.07
IUPAC Name2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESBrCCOC1CCCCO1.C.COC(=O)c1ccc(Br)c(O)c1C.COC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C
InChIInChI=1S/C16H21BrO5.C9H9BrO3.C7H13BrO2.CH4/c1-11-12(16(18)19-2)6-7-13(17)15(11)22-10-9-21-14-5-3-4-8-20-14;1-5-6(9(12)13-2)3-4-7(10)8(5)11;8-4-6-10-7-3-1-2-5-9-7;/h6-7,14H,3-5,8-10H2,1-2H3;3-4,11H,1-2H3;7H,1-6H2;1H4
InChIKeyKAHJXHTZITZRDW-UHFFFAOYSA-N
XLogP8.28
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.44
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
4-bromo-N'-(2,2-dimethylpentan-3-yl)-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzohydrazide
CID 90408011
methyl 4-bromo-2-methyl-3-[1-(oxan-2-yloxy)ethoxy]benzoate
CID 90411718
4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 118496621
2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
CID 71733596
methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177167876
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 159447558
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The IUPAC name of 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate (CID 159076338) is 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate.
What is the SMILES notation for 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The canonical SMILES for 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate is BrCCOC1CCCCO1.C.COC(=O)c1ccc(Br)c(O)c1C.COC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C.
What is the InChIKey of 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The InChIKey is KAHJXHTZITZRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO5.C9H9BrO3.C7H13BrO2.CH4/c1-11-12(16(18)19-2)6-7-13(17)15(11)22-10-9-21-14-5-3-4-8-20-14;1-5-6(9(12)13-2)3-4-7(10)8(5)11;8-4-6-10-7-3-1-2-5-9-7;/h6-7,14H,3-5,8-10H2,1-2H3;3-4,11H,1-2H3;7H,1-6H2;1H4.
What are the key properties of 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate has a molecular weight of 843.44 g/mol, XLogP of 8.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate is sourced from PubChem (CID 159076338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).