1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one

C12H15ClO2 — CID 62789919

IUPAC1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)C(C)(C)C
InChIInChI=1S/C12H15ClO2/c1-12(2,3)11(14)9-7-8(13)5-6-10(9)15-4/h5-7H,1-4H3
InChIKeyYYMCXPJXZKIPSE-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.58
Rot. Bonds2

About 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one

1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one (PubChem CID 62789919) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
PubChem CID62789919
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)C(C)(C)C
InChIInChI=1S/C12H15ClO2/c1-12(2,3)11(14)9-7-8(13)5-6-10(9)15-4/h5-7H,1-4H3
InChIKeyYYMCXPJXZKIPSE-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-methoxybenzoate
CID 6933314
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5-chloro-N-[2-(2,2-dimethylpropanoylamino)ethyl]-2-methoxybenzamide
CID 108540892
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
(5-chloro-2-methoxyphenyl)-(2,4-dichlorophenyl)methanone
CID 63492522
5-chloro-N-[2-(4-fluorophenyl)propan-2-yl]-2-methoxybenzamide
CID 166667390
(2-tert-butylphenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 104544982
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
4-chloro-2-[2,2-dichloro-1-(5-chloro-2-methoxyphenyl)ethenyl]-1-methoxybenzene
CID 3015769
4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
CID 160827198
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one (CID 62789919) is 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one is COc1ccc(Cl)cc1C(=O)C(C)(C)C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is YYMCXPJXZKIPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-12(2,3)11(14)9-7-8(13)5-6-10(9)15-4/h5-7H,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one?
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 226.70 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 62789919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).