3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid

C14H19FO4 — CID 117428925

IUPAC3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)c(C(C)F)cc1OC
InChIInChI=1S/C14H19FO4/c1-8(14(16)17)5-10-6-12(18-3)13(19-4)7-11(10)9(2)15/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyZAXZFQTXHQWUGB-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.00
Rot. Bonds6

About 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid

3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid (PubChem CID 117428925) has the molecular formula C14H19FO4 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
PubChem CID117428925
Molecular FormulaC14H19FO4
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(CC(C)C(=O)O)c(C(C)F)cc1OC
InChIInChI=1S/C14H19FO4/c1-8(14(16)17)5-10-6-12(18-3)13(19-4)7-11(10)9(2)15/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyZAXZFQTXHQWUGB-UHFFFAOYSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 117321917
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
3-(4-hydroxy-5-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423407
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117398867
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430045
2-(1-fluoroethyl)-4,5-dimethoxyphenol
CID 84669374

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid (CID 117428925) is 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid is COc1cc(CC(C)C(=O)O)c(C(C)F)cc1OC.
What is the InChIKey of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid?
The InChIKey is ZAXZFQTXHQWUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4/c1-8(14(16)17)5-10-6-12(18-3)13(19-4)7-11(10)9(2)15/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid?
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid has a molecular weight of 270.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117428925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).