5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid

C17H15BrO5 — CID 54854465

IUPAC5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
SMILESCc1ccc(OCC(=O)Oc2ccc(Br)cc2C(=O)O)c(C)c1
InChIInChI=1S/C17H15BrO5/c1-10-3-5-14(11(2)7-10)22-9-16(19)23-15-6-4-12(18)8-13(15)17(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyCFQFYEQSSMQWKR-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.75
Rot. Bonds5

About 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid

5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854465) has the molecular formula C17H15BrO5 and a molecular weight of 379.21 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854465
Molecular FormulaC17H15BrO5
Molecular Weight379.21 g/mol
Exact Mass378.01
IUPAC Name5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
SMILESCc1ccc(OCC(=O)Oc2ccc(Br)cc2C(=O)O)c(C)c1
InChIInChI=1S/C17H15BrO5/c1-10-3-5-14(11(2)7-10)22-9-16(19)23-15-6-4-12(18)8-13(15)17(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyCFQFYEQSSMQWKR-UHFFFAOYSA-N
XLogP3.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate
CID 17251849
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid (CID 54854465) is 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid is Cc1ccc(OCC(=O)Oc2ccc(Br)cc2C(=O)O)c(C)c1.
What is the InChIKey of 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is CFQFYEQSSMQWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO5/c1-10-3-5-14(11(2)7-10)22-9-16(19)23-15-6-4-12(18)8-13(15)17(20)21/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid?
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 379.21 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).