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

C11H10BrClO3 — CID 82124810

IUPAC5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
SMILESO=C(O)CCC(Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrClO3/c12-8-3-1-7(2-4-8)11(16)9(13)5-6-10(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyCJACDYPTUFBPTR-UHFFFAOYSA-N
MW305.56 g/mol
LogP3.10
Rot. Bonds5

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

5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid (PubChem CID 82124810) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
PubChem CID82124810
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Name5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
SMILESO=C(O)CCC(Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H10BrClO3/c12-8-3-1-7(2-4-8)11(16)9(13)5-6-10(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyCJACDYPTUFBPTR-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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

4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid
CID 82124480
4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 112510611
4-chloro-5-(3,4-dimethylphenyl)-5-oxopentanoic acid
CID 82120211
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82120212
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
4-amino-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348060
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid
CID 82308149
sodium;2-chloropentanedioic acid;hydride
CID 173293436
3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
CID 82101426

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid?
The IUPAC name of 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid (CID 82124810) is 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid?
The canonical SMILES for 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid is O=C(O)CCC(Cl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid?
The InChIKey is CJACDYPTUFBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c12-8-3-1-7(2-4-8)11(16)9(13)5-6-10(14)15/h1-4,9H,5-6H2,(H,14,15).
What are the key properties of 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid?
5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid has a molecular weight of 305.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid is sourced from PubChem (CID 82124810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).