4-(3-bromo-2-oxobutoxy)benzoate

C11H10BrO4- — CID 155784762

IUPAC4-(3-bromo-2-oxobutoxy)benzoate
SMILESCC(Br)C(=O)COc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C11H11BrO4/c1-7(12)10(13)6-16-9-4-2-8(3-5-9)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)/p-1
InChIKeyYPZBBSSEPHXBHY-UHFFFAOYSA-M
MW286.10 g/mol
LogP0.78
Rot. Bonds5

About 4-(3-bromo-2-oxobutoxy)benzoate

4-(3-bromo-2-oxobutoxy)benzoate (PubChem CID 155784762) has the molecular formula C11H10BrO4- and a molecular weight of 286.10 g/mol. Its IUPAC name is 4-(3-bromo-2-oxobutoxy)benzoate.

Molecular Properties

Compound Name4-(3-bromo-2-oxobutoxy)benzoate
PubChem CID155784762
Molecular FormulaC11H10BrO4-
Molecular Weight286.10 g/mol
Exact Mass284.98
IUPAC Name4-(3-bromo-2-oxobutoxy)benzoate
SMILESCC(Br)C(=O)COc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C11H11BrO4/c1-7(12)10(13)6-16-9-4-2-8(3-5-9)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)/p-1
InChIKeyYPZBBSSEPHXBHY-UHFFFAOYSA-M
XLogP0.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-3-methyl-2-oxobutoxy)benzoate
CID 155784806
4-(3-bromo-2-oxopropoxy)benzoate
CID 155784630
4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 7101920
terephthalate;vanadium(4+)
CID 157213578
bis(propan-2-olate);terephthalate;titanium(4+)
CID 158702932
1-(4-benzoylphenoxy)-3-methylpentan-2-one
CID 71182680
lithium 2-(4-methylphenoxy)acetate
CID 19205665
4-bromo-1-(4-chlorophenoxy)pentan-3-one
CID 88764306
4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
2-bromo-1-[4-(2-fluoroethoxy)phenyl]propan-1-one
CID 102547206
4-(2-iodopropanoyloxy)benzoate
CID 154609448
4-[[2-(4-fluorophenoxy)acetyl]amino]benzoate
CID 7372868

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-oxobutoxy)benzoate?
The IUPAC name of 4-(3-bromo-2-oxobutoxy)benzoate (CID 155784762) is 4-(3-bromo-2-oxobutoxy)benzoate.
What is the SMILES notation for 4-(3-bromo-2-oxobutoxy)benzoate?
The canonical SMILES for 4-(3-bromo-2-oxobutoxy)benzoate is CC(Br)C(=O)COc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(3-bromo-2-oxobutoxy)benzoate?
The InChIKey is YPZBBSSEPHXBHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11BrO4/c1-7(12)10(13)6-16-9-4-2-8(3-5-9)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-(3-bromo-2-oxobutoxy)benzoate?
4-(3-bromo-2-oxobutoxy)benzoate has a molecular weight of 286.10 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-oxobutoxy)benzoate is sourced from PubChem (CID 155784762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).