4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one

C11H13ClO3 — CID 82184694

IUPAC4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one
SMILESCOc1cc(CCC(C)=O)cc(Cl)c1O
InChIInChI=1S/C11H13ClO3/c1-7(13)3-4-8-5-9(12)11(14)10(6-8)15-2/h5-6,14H,3-4H2,1-2H3
InChIKeyBOFSYWHISPVCAA-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.58
Rot. Bonds4

About 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one

4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one (PubChem CID 82184694) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one
PubChem CID82184694
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one
SMILESCOc1cc(CCC(C)=O)cc(Cl)c1O
InChIInChI=1S/C11H13ClO3/c1-7(13)3-4-8-5-9(12)11(14)10(6-8)15-2/h5-6,14H,3-4H2,1-2H3
InChIKeyBOFSYWHISPVCAA-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
2-chloro-4-[[2-(dimethylamino)ethyl-methylamino]methyl]-6-methoxyphenol
CID 82981074
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
CID 82632368
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-chloro-4-hydroxy-5-methoxybenzohydrazide
CID 67488577
2-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-methoxyphenol
CID 82977569
2-chloro-6-methoxy-4-[[methyl(2-methylsulfonylethyl)amino]methyl]phenol
CID 82983833
2-chloro-6-methoxy-4-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82976773
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one?
The IUPAC name of 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one (CID 82184694) is 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one?
The canonical SMILES for 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one is COc1cc(CCC(C)=O)cc(Cl)c1O.
What is the InChIKey of 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one?
The InChIKey is BOFSYWHISPVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7(13)3-4-8-5-9(12)11(14)10(6-8)15-2/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one?
4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one has a molecular weight of 228.67 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one is sourced from PubChem (CID 82184694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).