(4-chlorophenyl) 2-bromobutanoate

C10H10BrClO2 — CID 54235424

IUPAC(4-chlorophenyl) 2-bromobutanoate
SMILESCCC(Br)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H10BrClO2/c1-2-9(11)10(13)14-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3
InChIKeyQMFUDOKWCSONHI-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.42
Rot. Bonds3

About (4-chlorophenyl) 2-bromobutanoate

(4-chlorophenyl) 2-bromobutanoate (PubChem CID 54235424) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is (4-chlorophenyl) 2-bromobutanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-bromobutanoate
PubChem CID54235424
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name(4-chlorophenyl) 2-bromobutanoate
SMILESCCC(Br)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C10H10BrClO2/c1-2-9(11)10(13)14-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3
InChIKeyQMFUDOKWCSONHI-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 2-bromobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate
CID 101372829
(4-chlorophenyl) 2,3-dihydroxypropanoate
CID 23616443
(4-chlorophenyl) 2-phosphanyloctanoate
CID 174681070
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
(4-chlorophenyl) acetate
CID 13410
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
(4-hydroxyphenyl) 2-iodobutanoate
CID 126723622
(4-chlorophenyl) 3,4-dimethylpentanoate
CID 123230696
(4-chlorophenyl) pentanoate
CID 532709

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-bromobutanoate?
The IUPAC name of (4-chlorophenyl) 2-bromobutanoate (CID 54235424) is (4-chlorophenyl) 2-bromobutanoate.
What is the SMILES notation for (4-chlorophenyl) 2-bromobutanoate?
The canonical SMILES for (4-chlorophenyl) 2-bromobutanoate is CCC(Br)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-bromobutanoate?
The InChIKey is QMFUDOKWCSONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-2-9(11)10(13)14-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3.
What are the key properties of (4-chlorophenyl) 2-bromobutanoate?
(4-chlorophenyl) 2-bromobutanoate has a molecular weight of 277.55 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-bromobutanoate is sourced from PubChem (CID 54235424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).