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

C18H17BrO5 — CID 54854378

IUPAC5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H17BrO5/c1-11(2)13-5-3-4-6-15(13)23-10-17(20)24-16-8-7-12(19)9-14(16)18(21)22/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyYJTCTDWQJXFZAV-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.26
Rot. Bonds6

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

5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854378) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854378
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H17BrO5/c1-11(2)13-5-3-4-6-15(13)23-10-17(20)24-16-8-7-12(19)9-14(16)18(21)22/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyYJTCTDWQJXFZAV-UHFFFAOYSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.26
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-butan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854377
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
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
5-bromo-2-propan-2-yloxy-N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17051675
(2-chlorophenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179422
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid (CID 54854378) is 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid is CC(C)c1ccccc1OCC(=O)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is YJTCTDWQJXFZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-11(2)13-5-3-4-6-15(13)23-10-17(20)24-16-8-7-12(19)9-14(16)18(21)22/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 393.23 g/mol, XLogP of 4.26, 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-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).