2-[4-(3-bromobenzoyl)phenyl]propanoic acid

C16H13BrO3 — CID 84609538

IUPAC2-[4-(3-bromobenzoyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO3/c1-10(16(19)20)11-5-7-12(8-6-11)15(18)13-3-2-4-14(17)9-13/h2-10H,1H3,(H,19,20)
InChIKeyXVIHFZPHJRREJF-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.87
Rot. Bonds4

About 2-[4-(3-bromobenzoyl)phenyl]propanoic acid

2-[4-(3-bromobenzoyl)phenyl]propanoic acid (PubChem CID 84609538) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[4-(3-bromobenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-bromobenzoyl)phenyl]propanoic acid
PubChem CID84609538
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name2-[4-(3-bromobenzoyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO3/c1-10(16(19)20)11-5-7-12(8-6-11)15(18)13-3-2-4-14(17)9-13/h2-10H,1H3,(H,19,20)
InChIKeyXVIHFZPHJRREJF-UHFFFAOYSA-N
XLogP3.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
N-[4-(3-bromobenzoyl)phenyl]acetamide
CID 43337929
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromobenzoyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(3-bromobenzoyl)phenyl]propanoic acid (CID 84609538) is 2-[4-(3-bromobenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(3-bromobenzoyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(3-bromobenzoyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-[4-(3-bromobenzoyl)phenyl]propanoic acid?
The InChIKey is XVIHFZPHJRREJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-10(16(19)20)11-5-7-12(8-6-11)15(18)13-3-2-4-14(17)9-13/h2-10H,1H3,(H,19,20).
What are the key properties of 2-[4-(3-bromobenzoyl)phenyl]propanoic acid?
2-[4-(3-bromobenzoyl)phenyl]propanoic acid has a molecular weight of 333.18 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromobenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 84609538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).