3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal

C11H12ClFO3 — CID 117369112

IUPAC3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
SMILESCOc1c(Cl)cc(C(C)CC=O)c(O)c1F
InChIInChI=1S/C11H12ClFO3/c1-6(3-4-14)7-5-8(12)11(16-2)9(13)10(7)15/h4-6,15H,3H2,1-2H3
InChIKeyMLKWTNGOBLZVQL-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.89
Rot. Bonds4

About 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal

3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal (PubChem CID 117369112) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
PubChem CID117369112
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
SMILESCOc1c(Cl)cc(C(C)CC=O)c(O)c1F
InChIInChI=1S/C11H12ClFO3/c1-6(3-4-14)7-5-8(12)11(16-2)9(13)10(7)15/h4-6,15H,3H2,1-2H3
InChIKeyMLKWTNGOBLZVQL-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
5-chloro-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84778086
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
CID 117354146
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
2-amino-1-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)ethanol
CID 84707099
2-(5-chloro-3,4-difluoro-2-methoxyphenyl)propan-1-ol
CID 117345755

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal?
The IUPAC name of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal (CID 117369112) is 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal.
What is the SMILES notation for 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal?
The canonical SMILES for 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal is COc1c(Cl)cc(C(C)CC=O)c(O)c1F.
What is the InChIKey of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal?
The InChIKey is MLKWTNGOBLZVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-6(3-4-14)7-5-8(12)11(16-2)9(13)10(7)15/h4-6,15H,3H2,1-2H3.
What are the key properties of 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal?
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal has a molecular weight of 246.66 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal is sourced from PubChem (CID 117369112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).