2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid

C11H10BrClO3 — CID 123918918

IUPAC2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid
SMILESO=C(CCl)CC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrClO3/c12-8-3-1-7(2-4-8)10(11(15)16)5-9(14)6-13/h1-4,10H,5-6H2,(H,15,16)
InChIKeyJGVRNGLEZJAKEL-UHFFFAOYSA-N
MW305.56 g/mol
LogP2.82
Rot. Bonds5

About 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid

2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid (PubChem CID 123918918) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid
PubChem CID123918918
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Name2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid
SMILESO=C(CCl)CC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrClO3/c12-8-3-1-7(2-4-8)10(11(15)16)5-9(14)6-13/h1-4,10H,5-6H2,(H,15,16)
InChIKeyJGVRNGLEZJAKEL-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.82
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

(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-bromophenyl)pent-4-ynoic acid
CID 79440084
2-(4-bromophenyl)-4-methylhexanoic acid
CID 79440321
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
CID 79440396
2-(4-bromophenyl)-3-(3,5-difluorophenyl)propanoic acid
CID 105404805
2-(4-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
CID 114930825
4-oxo-2-phenylhexanoic acid
CID 13284198
2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid
CID 82095248
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590791
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid?
The IUPAC name of 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid (CID 123918918) is 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid is O=C(CCl)CC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid?
The InChIKey is JGVRNGLEZJAKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c12-8-3-1-7(2-4-8)10(11(15)16)5-9(14)6-13/h1-4,10H,5-6H2,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid?
2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid has a molecular weight of 305.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-chloro-4-oxopentanoic acid is sourced from PubChem (CID 123918918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).