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

C13H17FO4 — CID 117393988

IUPAC3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(C(C)F)cc1OC
InChIInChI=1S/C13H17FO4/c1-8(14)10-7-12(18-3)11(17-2)6-9(10)4-5-13(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyWHFCEWMBUSQCAD-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.75
Rot. Bonds6

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

3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid (PubChem CID 117393988) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
PubChem CID117393988
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)c(C(C)F)cc1OC
InChIInChI=1S/C13H17FO4/c1-8(14)10-7-12(18-3)11(17-2)6-9(10)4-5-13(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyWHFCEWMBUSQCAD-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine
CID 117355470
3-[2-(1-fluoroethyl)-4-methylphenyl]propanoic acid
CID 166657511
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117362075
2-(1-fluoroethyl)-4,5-dimethoxyphenol
CID 84669374
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
2-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117398867
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
CID 122391909

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid (CID 117393988) is 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid is COc1cc(CCC(=O)O)c(C(C)F)cc1OC.
What is the InChIKey of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid?
The InChIKey is WHFCEWMBUSQCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4/c1-8(14)10-7-12(18-3)11(17-2)6-9(10)4-5-13(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid?
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid has a molecular weight of 256.27 g/mol, XLogP of 2.75, 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]propanoic acid is sourced from PubChem (CID 117393988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).