4-(4-chloro-3,5-dimethylphenoxy)butan-2-one

C12H15ClO2 — CID 39246924

IUPAC4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
SMILESCC(=O)CCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-8-6-11(7-9(2)12(8)13)15-5-4-10(3)14/h6-7H,4-5H2,1-3H3
InChIKeyTWWXDIWQOLOVLC-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.31
Rot. Bonds4

About 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one

4-(4-chloro-3,5-dimethylphenoxy)butan-2-one (PubChem CID 39246924) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
PubChem CID39246924
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
SMILESCC(=O)CCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-8-6-11(7-9(2)12(8)13)15-5-4-10(3)14/h6-7H,4-5H2,1-3H3
InChIKeyTWWXDIWQOLOVLC-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one 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

2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]butanamide
CID 113103032
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea
CID 112977185
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid
CID 53263869
5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
CID 102453718
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107508114

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one?
The IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one (CID 39246924) is 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one?
The canonical SMILES for 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one is CC(=O)CCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one?
The InChIKey is TWWXDIWQOLOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8-6-11(7-9(2)12(8)13)15-5-4-10(3)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one?
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one has a molecular weight of 226.70 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylphenoxy)butan-2-one is sourced from PubChem (CID 39246924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).