2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid

C13H15BrO3 — CID 170837181

IUPAC2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C13H15BrO3/c1-3-9-4-5-10(7-12(16)17)11(6-9)13(14)8(2)15/h4-6,13H,3,7H2,1-2H3,(H,16,17)
InChIKeyONMADXRBBQKVAB-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid

2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid (PubChem CID 170837181) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
PubChem CID170837181
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C13H15BrO3/c1-3-9-4-5-10(7-12(16)17)11(6-9)13(14)8(2)15/h4-6,13H,3,7H2,1-2H3,(H,16,17)
InChIKeyONMADXRBBQKVAB-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
CID 170837148
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 134615984
1-bromo-1-[2-(bromomethyl)-5-methylphenyl]propan-2-one
CID 131215304
methyl 2-[2-(1-chloro-2-oxopropyl)-4-ethylphenyl]acetate
CID 165350214
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
CID 130940305
4-(5-ethyl-2-propan-2-ylphenyl)butanoic acid
CID 117340908
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
1-bromo-1-[2-bromo-5-(hydroxymethyl)phenyl]propan-2-one
CID 131190688

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid (CID 170837181) is 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid is CCc1ccc(CC(=O)O)c(C(Br)C(C)=O)c1.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid?
The InChIKey is ONMADXRBBQKVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-9-4-5-10(7-12(16)17)11(6-9)13(14)8(2)15/h4-6,13H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid?
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid has a molecular weight of 299.16 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid is sourced from PubChem (CID 170837181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).