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

C19H19BrO5 — CID 54854377

IUPAC5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCCC(C)c1ccccc1OCC(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C19H19BrO5/c1-3-12(2)14-6-4-5-7-16(14)24-11-18(21)25-17-9-8-13(20)10-15(17)19(22)23/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyIFRDDPGJLCFGLS-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.65
Rot. Bonds7

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

5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854377) has the molecular formula C19H19BrO5 and a molecular weight of 407.26 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854377
Molecular FormulaC19H19BrO5
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCCC(C)c1ccccc1OCC(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C19H19BrO5/c1-3-12(2)14-6-4-5-7-16(14)24-11-18(21)25-17-9-8-13(20)10-15(17)19(22)23/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyIFRDDPGJLCFGLS-UHFFFAOYSA-N
XLogP4.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.65
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-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]-5-methylbenzoic acid
CID 2914637
2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-5-methylbenzoic acid
CID 839384
2-(2-butan-2-ylphenoxy)-N'-[2-(2,4-dibromophenoxy)acetyl]butanehydrazide
CID 17150806
1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 82959280
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
2-(2-butan-2-ylphenoxy)-1-(2-chlorophenyl)ethanone
CID 43413875
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid (CID 54854377) is 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid is CCC(C)c1ccccc1OCC(=O)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is IFRDDPGJLCFGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO5/c1-3-12(2)14-6-4-5-7-16(14)24-11-18(21)25-17-9-8-13(20)10-15(17)19(22)23/h4-10,12H,3,11H2,1-2H3,(H,22,23).
What are the key properties of 5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid?
5-bromo-2-[2-(2-butan-2-ylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 407.26 g/mol, XLogP of 4.65, 7 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-butan-2-ylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).