2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone

C11H13ClO2 — CID 82048758

IUPAC2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(C)cc1C(=O)CCl
InChIInChI=1S/C11H13ClO2/c1-7-4-9(10(13)6-12)11(14-3)5-8(7)2/h4-5H,6H2,1-3H3
InChIKeyXWHFCJHZWJMXOY-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.73
Rot. Bonds3

About 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone

2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone (PubChem CID 82048758) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
PubChem CID82048758
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(C)cc1C(=O)CCl
InChIInChI=1S/C11H13ClO2/c1-7-4-9(10(13)6-12)11(14-3)5-8(7)2/h4-5H,6H2,1-3H3
InChIKeyXWHFCJHZWJMXOY-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
2-chloro-1-(4,5-dimethyl-2-propoxyphenyl)ethanone
CID 82053916
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
2-bromo-3-chloro-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82124813
2-chloro-1-(7-methoxy-2-methylquinolin-6-yl)ethanone
CID 158346226
2-chloro-1-[5-methoxy-4-methyl-2-(methylamino)phenyl]ethanone
CID 45117928
4-(2-chloroacetyl)-2-methoxy-5-methylbenzaldehyde
CID 171022321
3-(tert-butylamino)-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 94275913
2-chloro-1-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171028463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone?
The IUPAC name of 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone (CID 82048758) is 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone is COc1cc(C)c(C)cc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone?
The InChIKey is XWHFCJHZWJMXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-4-9(10(13)6-12)11(14-3)5-8(7)2/h4-5H,6H2,1-3H3.
What are the key properties of 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone?
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone has a molecular weight of 212.68 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone is sourced from PubChem (CID 82048758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).