2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one

C12H15ClO2 — CID 82048974

IUPAC2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)C(C)Cl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-7-5-10(15-4)6-8(2)11(7)12(14)9(3)13/h5-6,9H,1-4H3
InChIKeyUNOYNCYWZDUGOU-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.12
Rot. Bonds3

About 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one

2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one (PubChem CID 82048974) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one
PubChem CID82048974
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)C(C)Cl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-7-5-10(15-4)6-8(2)11(7)12(14)9(3)13/h5-6,9H,1-4H3
InChIKeyUNOYNCYWZDUGOU-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.12
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

4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144
2-amino-1-(4-methoxy-2,6-dimethylphenyl)ethanone
CID 82048603
2-bromo-4-methoxy-6-methylbenzoyl chloride
CID 171004487
1-(4-methoxy-2,6-dimethylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82053009
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
1-(2-amino-3-bromo-5-methoxyphenyl)-2-chloropropan-1-one
CID 71713899
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-butan-2-yl-4-methoxy-6-methylbenzoic acid
CID 129157723
1-(2-bromo-4-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004198
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
CID 171022992
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one (CID 82048974) is 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one is COc1cc(C)c(C(=O)C(C)Cl)c(C)c1.
What is the InChIKey of 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one?
The InChIKey is UNOYNCYWZDUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-7-5-10(15-4)6-8(2)11(7)12(14)9(3)13/h5-6,9H,1-4H3.
What are the key properties of 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one?
2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one has a molecular weight of 226.70 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methoxy-2,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 82048974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).