methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate

C20H23BrO5 — CID 67024331

IUPACmethyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(Oc2cc(Br)cc(OCC(C)C)c2)cc1C
InChIInChI=1S/C20H23BrO5/c1-13(2)11-24-17-8-15(21)9-18(10-17)26-16-5-6-19(14(3)7-16)25-12-20(22)23-4/h5-10,13H,11-12H2,1-4H3
InChIKeyFMOXXDWNEFPJOK-UHFFFAOYSA-N
MW423.30 g/mol
LogP5.14
Rot. Bonds8

About methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate

methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate (PubChem CID 67024331) has the molecular formula C20H23BrO5 and a molecular weight of 423.30 g/mol. Its IUPAC name is methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate
PubChem CID67024331
Molecular FormulaC20H23BrO5
Molecular Weight423.30 g/mol
Exact Mass422.07
IUPAC Namemethyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(Oc2cc(Br)cc(OCC(C)C)c2)cc1C
InChIInChI=1S/C20H23BrO5/c1-13(2)11-24-17-8-15(21)9-18(10-17)26-16-5-6-19(14(3)7-16)25-12-20(22)23-4/h5-10,13H,11-12H2,1-4H3
InChIKeyFMOXXDWNEFPJOK-UHFFFAOYSA-N
XLogP5.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate
CID 69115224
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 4930160
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140458
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
methyl 2-(3-bromo-5-formylphenoxy)acetate
CID 144883956
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
1-[2-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 20716286
N'-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]-4-(2-methylpropoxy)benzohydrazide
CID 4961190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate (CID 67024331) is methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(Oc2cc(Br)cc(OCC(C)C)c2)cc1C.
What is the InChIKey of methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate?
The InChIKey is FMOXXDWNEFPJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO5/c1-13(2)11-24-17-8-15(21)9-18(10-17)26-16-5-6-19(14(3)7-16)25-12-20(22)23-4/h5-10,13H,11-12H2,1-4H3.
What are the key properties of methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate has a molecular weight of 423.30 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 67024331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).