1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one

C12H15ClO3 — CID 107508114

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
SMILESCOCC(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO3/c1-8-4-11(5-9(2)12(8)13)16-7-10(14)6-15-3/h4-5H,6-7H2,1-3H3
InChIKeyYFWXICBOVNFCGC-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.55
Rot. Bonds5

About 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one

1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one (PubChem CID 107508114) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
PubChem CID107508114
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
SMILESCOCC(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO3/c1-8-4-11(5-9(2)12(8)13)16-7-10(14)6-15-3/h4-5H,6-7H2,1-3H3
InChIKeyYFWXICBOVNFCGC-UHFFFAOYSA-N
XLogP2.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107507960
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
CID 78949200
1-(3,5-difluorophenoxy)-3-methoxypropan-2-one
CID 107508147
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79623048
methyl 2-(4-chloro-3,5-dimethylphenoxy)ethanimidate
CID 82288111
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 873694
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353571

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one (CID 107508114) is 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one is COCC(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one?
The InChIKey is YFWXICBOVNFCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-8-4-11(5-9(2)12(8)13)16-7-10(14)6-15-3/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one?
1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one has a molecular weight of 242.70 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one is sourced from PubChem (CID 107508114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).