4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one

C10H10Cl2O3 — CID 95459695

IUPAC4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
SMILESO=C(CO)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O3/c11-9-2-1-8(5-10(9)12)15-4-3-7(14)6-13/h1-2,5,13H,3-4,6H2
InChIKeyDVGUYYOXWAOETK-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.32
Rot. Bonds5

About 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one

4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one (PubChem CID 95459695) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
PubChem CID95459695
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Name4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
SMILESO=C(CO)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O3/c11-9-2-1-8(5-10(9)12)15-4-3-7(14)6-13/h1-2,5,13H,3-4,6H2
InChIKeyDVGUYYOXWAOETK-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107846232
3-(3,4-dichlorophenoxy)propanethioamide
CID 61000629
3-(3,4-dichlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877535
1-hydroxy-4-(4-methylphenoxy)butan-2-one
CID 95437360
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
3-(3,4-dichlorophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55609644
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
3-(3,4-dichlorophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109633
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one?
The IUPAC name of 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one (CID 95459695) is 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one is O=C(CO)CCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one?
The InChIKey is DVGUYYOXWAOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3/c11-9-2-1-8(5-10(9)12)15-4-3-7(14)6-13/h1-2,5,13H,3-4,6H2.
What are the key properties of 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one?
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one has a molecular weight of 249.09 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one is sourced from PubChem (CID 95459695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).