1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one

C11H13ClO3 — CID 117329472

IUPAC1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one
SMILESCOc1c(O)cc(Cl)c(C)c1CC(C)=O
InChIInChI=1S/C11H13ClO3/c1-6(13)4-8-7(2)9(12)5-10(14)11(8)15-3/h5,14H,4H2,1-3H3
InChIKeyVNJIXYOLMICXQC-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.49
Rot. Bonds3

About 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one

1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one (PubChem CID 117329472) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one
PubChem CID117329472
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one
SMILESCOc1c(O)cc(Cl)c(C)c1CC(C)=O
InChIInChI=1S/C11H13ClO3/c1-6(13)4-8-7(2)9(12)5-10(14)11(8)15-3/h5,14H,4H2,1-3H3
InChIKeyVNJIXYOLMICXQC-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)propan-2-one
CID 84694021
5-chloro-3-[(hydroxyamino)methyl]-2-methoxy-4-methylphenol
CID 117310285
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
1-(2-chloro-6-methoxy-4-methylphenyl)propan-2-one
CID 84782491
1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one
CID 117485028
1-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-2-one
CID 117430448
1-(3-chloro-2-hydroxy-4-methoxy-5-methylphenyl)propan-2-one
CID 84792455
1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one
CID 84786403
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
1-(3-fluoro-5-hydroxy-4-methoxyphenyl)propan-2-one
CID 117287591

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one?
The IUPAC name of 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one (CID 117329472) is 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one.
What is the SMILES notation for 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one?
The canonical SMILES for 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one is COc1c(O)cc(Cl)c(C)c1CC(C)=O.
What is the InChIKey of 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one?
The InChIKey is VNJIXYOLMICXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-6(13)4-8-7(2)9(12)5-10(14)11(8)15-3/h5,14H,4H2,1-3H3.
What are the key properties of 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one?
1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one has a molecular weight of 228.67 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one is sourced from PubChem (CID 117329472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).