5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid

C19H19BrO5 — CID 54854469

IUPAC5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C19H19BrO5/c1-11(2)14-6-4-12(3)8-17(14)24-10-18(21)25-16-7-5-13(20)9-15(16)19(22)23/h4-9,11H,10H2,1-3H3,(H,22,23)
InChIKeyWFFCFHRECNRRFH-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.56
Rot. Bonds6

About 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid

5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854469) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854469
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C19H19BrO5/c1-11(2)14-6-4-12(3)8-17(14)24-10-18(21)25-16-7-5-13(20)9-15(16)19(22)23/h4-9,11H,10H2,1-3H3,(H,22,23)
InChIKeyWFFCFHRECNRRFH-UHFFFAOYSA-N
XLogP4.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.56
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-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
5-bromo-2-methoxy-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17094394
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693
2-(4-bromo-2-chlorophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 4633044
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854377
1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone
CID 82954571

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid (CID 54854469) is 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid is Cc1ccc(C(C)C)c(OCC(=O)Oc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is WFFCFHRECNRRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-11(2)14-6-4-12(3)8-17(14)24-10-18(21)25-16-7-5-13(20)9-15(16)19(22)23/h4-9,11H,10H2,1-3H3,(H,22,23).
What are the key properties of 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 407.26 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).