methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate

C16H21BrO5 — CID 90411719

IUPACmethyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C
InChIInChI=1S/C16H21BrO5/c1-11-12(16(18)19-2)6-7-13(17)15(11)22-10-9-21-14-5-3-4-8-20-14/h6-7,14H,3-5,8-10H2,1-2H3
InChIKeyAMGRUDHFZFREOJ-UHFFFAOYSA-N
MW373.24 g/mol
LogP3.47
Rot. Bonds6

About methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate

methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate (PubChem CID 90411719) has the molecular formula C16H21BrO5 and a molecular weight of 373.24 g/mol. Its IUPAC name is methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
PubChem CID90411719
Molecular FormulaC16H21BrO5
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Namemethyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C
InChIInChI=1S/C16H21BrO5/c1-11-12(16(18)19-2)6-7-13(17)15(11)22-10-9-21-14-5-3-4-8-20-14/h6-7,14H,3-5,8-10H2,1-2H3
InChIKeyAMGRUDHFZFREOJ-UHFFFAOYSA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
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
methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate
CID 101021627

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The IUPAC name of methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate (CID 90411719) is methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate.
What is the SMILES notation for methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The canonical SMILES for methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate is COC(=O)c1ccc(Br)c(OCCOC2CCCCO2)c1C.
What is the InChIKey of methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
The InChIKey is AMGRUDHFZFREOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO5/c1-11-12(16(18)19-2)6-7-13(17)15(11)22-10-9-21-14-5-3-4-8-20-14/h6-7,14H,3-5,8-10H2,1-2H3.
What are the key properties of methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate?
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate has a molecular weight of 373.24 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate is sourced from PubChem (CID 90411719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).