methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate

C20H21BrO5 — CID 19205825

IUPACmethyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1
InChIInChI=1S/C20H21BrO5/c1-12(2)16-10-17(21)13(3)9-18(16)25-11-19(22)26-15-7-5-14(6-8-15)20(23)24-4/h5-10,12H,11H2,1-4H3
InChIKeyBREKCSHPOLUDPA-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.65
Rot. Bonds6

About methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate

methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate (PubChem CID 19205825) has the molecular formula C20H21BrO5 and a molecular weight of 421.29 g/mol. Its IUPAC name is methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
PubChem CID19205825
Molecular FormulaC20H21BrO5
Molecular Weight421.29 g/mol
Exact Mass420.06
IUPAC Namemethyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1
InChIInChI=1S/C20H21BrO5/c1-12(2)16-10-17(21)13(3)9-18(16)25-11-19(22)26-15-7-5-14(6-8-15)20(23)24-4/h5-10,12H,11H2,1-4H3
InChIKeyBREKCSHPOLUDPA-UHFFFAOYSA-N
XLogP4.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205812
(4-benzoyl-2-methylphenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205830
methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7751819
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
[4-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 3447452
methyl 4-(2-naphthalen-2-yloxyacetyl)oxybenzoate
CID 7956911
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-butoxyphenyl)acetamide
CID 19201698
N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5118567
[4-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6003484
methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate
CID 154656104

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate (CID 19205825) is methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate is COC(=O)c1ccc(OC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1.
What is the InChIKey of methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The InChIKey is BREKCSHPOLUDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5/c1-12(2)16-10-17(21)13(3)9-18(16)25-11-19(22)26-15-7-5-14(6-8-15)20(23)24-4/h5-10,12H,11H2,1-4H3.
What are the key properties of methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate?
methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate has a molecular weight of 421.29 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 19205825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).