1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one

C13H16Cl2O2 — CID 107308025

IUPAC1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one
SMILESCCCC(OC)C(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2O2/c1-3-5-12(17-2)11(16)8-9-6-4-7-10(14)13(9)15/h4,6-7,12H,3,5,8H2,1-2H3
InChIKeyQXYIHYTXQVBVSY-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.92
Rot. Bonds6

About 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one

1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one (PubChem CID 107308025) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one
PubChem CID107308025
Molecular FormulaC13H16Cl2O2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Name1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one
SMILESCCCC(OC)C(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2O2/c1-3-5-12(17-2)11(16)8-9-6-4-7-10(14)13(9)15/h4,6-7,12H,3,5,8H2,1-2H3
InChIKeyQXYIHYTXQVBVSY-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
CID 107308022
1-(2,3-dichlorophenyl)-3-hydroxyhexan-2-one
CID 107308073
1-(2,3-dichlorophenyl)-3-ethoxypentan-2-one
CID 107308023
3-methoxy-1-thiophen-2-ylhexan-2-one
CID 116708019
1-(2,3-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 107308075
1-(2,3-dichlorophenyl)-2-ethoxypentan-1-one
CID 116707827
1-(2,3-dichlorophenyl)hexane-2,3-diol
CID 107308307
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
CID 116707234
1-(2,3-dichlorophenyl)pentan-2-amine
CID 84752925
4-methoxy-1-phenylheptan-3-one
CID 116708295
3-ethoxy-1-(2-methoxyphenyl)hexan-2-one
CID 116707998

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one (CID 107308025) is 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one is CCCC(OC)C(=O)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one?
The InChIKey is QXYIHYTXQVBVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-3-5-12(17-2)11(16)8-9-6-4-7-10(14)13(9)15/h4,6-7,12H,3,5,8H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one?
1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one has a molecular weight of 275.17 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one is sourced from PubChem (CID 107308025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).