4-bromo-1-(4-chlorophenoxy)pentan-3-one

C11H12BrClO2 — CID 88764306

IUPAC4-bromo-1-(4-chlorophenoxy)pentan-3-one
SMILESCC(Br)C(=O)CCOc1ccc(Cl)cc1
InChIInChI=1S/C11H12BrClO2/c1-8(12)11(14)6-7-15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyDNAQFNIYAONNAL-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.46
Rot. Bonds5

About 4-bromo-1-(4-chlorophenoxy)pentan-3-one

4-bromo-1-(4-chlorophenoxy)pentan-3-one (PubChem CID 88764306) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 4-bromo-1-(4-chlorophenoxy)pentan-3-one.

Molecular Properties

Compound Name4-bromo-1-(4-chlorophenoxy)pentan-3-one
PubChem CID88764306
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name4-bromo-1-(4-chlorophenoxy)pentan-3-one
SMILESCC(Br)C(=O)CCOc1ccc(Cl)cc1
InChIInChI=1S/C11H12BrClO2/c1-8(12)11(14)6-7-15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyDNAQFNIYAONNAL-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(2-fluoroethoxy)phenyl]propan-1-one
CID 102547206
2-chloroethyl 3-(4-chlorophenoxy)propanoate
CID 86256389
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3-dimethylbutanamide
CID 81075390
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
methyl 3-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
CID 3054668
3-[2-(4-chlorophenoxy)ethyl-methylamino]propanamide
CID 39750578
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 60718587
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
5-(4-chlorophenoxy)pentanoate
CID 7037411
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chlorophenoxy)pentan-3-one?
The IUPAC name of 4-bromo-1-(4-chlorophenoxy)pentan-3-one (CID 88764306) is 4-bromo-1-(4-chlorophenoxy)pentan-3-one.
What is the SMILES notation for 4-bromo-1-(4-chlorophenoxy)pentan-3-one?
The canonical SMILES for 4-bromo-1-(4-chlorophenoxy)pentan-3-one is CC(Br)C(=O)CCOc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-1-(4-chlorophenoxy)pentan-3-one?
The InChIKey is DNAQFNIYAONNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-8(12)11(14)6-7-15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-bromo-1-(4-chlorophenoxy)pentan-3-one?
4-bromo-1-(4-chlorophenoxy)pentan-3-one has a molecular weight of 291.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chlorophenoxy)pentan-3-one is sourced from PubChem (CID 88764306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).