4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid

C10H8BrClO3 — CID 82124480

IUPAC4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid
SMILESO=C(O)CC(Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrClO3/c11-7-3-1-6(2-4-7)10(15)8(12)5-9(13)14/h1-4,8H,5H2,(H,13,14)
InChIKeyYDFLIJIYIICJRM-UHFFFAOYSA-N
MW291.53 g/mol
LogP2.71
Rot. Bonds4

About 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid

4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid (PubChem CID 82124480) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid
PubChem CID82124480
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Name4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid
SMILESO=C(O)CC(Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrClO3/c11-7-3-1-6(2-4-7)10(15)8(12)5-9(13)14/h1-4,8H,5H2,(H,13,14)
InChIKeyYDFLIJIYIICJRM-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 52.71
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

5-(4-bromophenyl)-4-chloro-5-oxopentanoic acid
CID 82124810
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
4-chloro-5-(4-chlorophenyl)-5-oxopentanoic acid
CID 82121551
2-chloro-4-methyl-1-phenylpent-4-en-1-one
CID 14508132
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
1-(4-bromophenyl)-2-chloro-2-(4-methylphenyl)ethanone
CID 21408735
4-bromobenzoic acid;copper
CID 67824318
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid (CID 82124480) is 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid is O=C(O)CC(Cl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid?
The InChIKey is YDFLIJIYIICJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3/c11-7-3-1-6(2-4-7)10(15)8(12)5-9(13)14/h1-4,8H,5H2,(H,13,14).
What are the key properties of 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid?
4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid has a molecular weight of 291.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-chloro-4-oxobutanoic acid is sourced from PubChem (CID 82124480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).