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

C11H13FO3 — CID 117302867

IUPAC3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
SMILESCOc1cc(F)c(C(C)CC=O)cc1O
InChIInChI=1S/C11H13FO3/c1-7(3-4-13)8-5-10(14)11(15-2)6-9(8)12/h4-7,14H,3H2,1-2H3
InChIKeyGRXSJURCFNOFGD-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.23
Rot. Bonds4

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

3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal (PubChem CID 117302867) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal.

Molecular Properties

Compound Name3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
PubChem CID117302867
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
SMILESCOc1cc(F)c(C(C)CC=O)cc1O
InChIInChI=1S/C11H13FO3/c1-7(3-4-13)8-5-10(14)11(15-2)6-9(8)12/h4-7,14H,3H2,1-2H3
InChIKeyGRXSJURCFNOFGD-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 52.23
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-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
2-(2-fluoro-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117305117
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
5-hydroxy-2-(1-hydroxypropan-2-yl)-4-methoxybenzaldehyde
CID 117300229

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal?
The IUPAC name of 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal (CID 117302867) is 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal.
What is the SMILES notation for 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal?
The canonical SMILES for 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal is COc1cc(F)c(C(C)CC=O)cc1O.
What is the InChIKey of 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal?
The InChIKey is GRXSJURCFNOFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-7(3-4-13)8-5-10(14)11(15-2)6-9(8)12/h4-7,14H,3H2,1-2H3.
What are the key properties of 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal?
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal has a molecular weight of 212.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal is sourced from PubChem (CID 117302867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).