2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate

C20H20Br2O5 — CID 17149590

IUPAC2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Oc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C20H20Br2O5/c1-12(2)10-26-20(24)14-4-6-16(7-5-14)27-18(23)11-25-19-13(3)8-15(21)9-17(19)22/h4-9,12H,10-11H2,1-3H3
InChIKeyQPIDRYARUDYTMB-UHFFFAOYSA-N
MW500.18 g/mol
LogP5.32
Rot. Bonds7

About 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate

2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate (PubChem CID 17149590) has the molecular formula C20H20Br2O5 and a molecular weight of 500.18 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
PubChem CID17149590
Molecular FormulaC20H20Br2O5
Molecular Weight500.18 g/mol
Exact Mass497.97
IUPAC Name2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Oc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C20H20Br2O5/c1-12(2)10-26-20(24)14-4-6-16(7-5-14)27-18(23)11-25-19-13(3)8-15(21)9-17(19)22/h4-9,12H,10-11H2,1-3H3
InChIKeyQPIDRYARUDYTMB-UHFFFAOYSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17160862
(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011041
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011020
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932710
2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
CID 91726186
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate (CID 17149590) is 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate is Cc1cc(Br)cc(Br)c1OCC(=O)Oc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
The InChIKey is QPIDRYARUDYTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O5/c1-12(2)10-26-20(24)14-4-6-16(7-5-14)27-18(23)11-25-19-13(3)8-15(21)9-17(19)22/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate?
2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate has a molecular weight of 500.18 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17149590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).