3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid

C10H10ClFO4 — CID 84706671

IUPAC3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1c(O)c(CCC(=O)O)cc(Cl)c1F
InChIInChI=1S/C10H10ClFO4/c1-16-10-8(12)6(11)4-5(9(10)15)2-3-7(13)14/h4,15H,2-3H2,1H3,(H,13,14)
InChIKeyIFGFZNDQVWSQDK-UHFFFAOYSA-N
MW248.64 g/mol
LogP2.21
Rot. Bonds4

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

3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 84706671) has the molecular formula C10H10ClFO4 and a molecular weight of 248.64 g/mol. Its IUPAC name is 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID84706671
Molecular FormulaC10H10ClFO4
Molecular Weight248.64 g/mol
Exact Mass248.03
IUPAC Name3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1c(O)c(CCC(=O)O)cc(Cl)c1F
InChIInChI=1S/C10H10ClFO4/c1-16-10-8(12)6(11)4-5(9(10)15)2-3-7(13)14/h4,15H,2-3H2,1H3,(H,13,14)
InChIKeyIFGFZNDQVWSQDK-UHFFFAOYSA-N
XLogP2.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
4-chloro-3-fluoro-6-(2-hydroxypropyl)-2-methoxyphenol
CID 117341360
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
5-chloro-4-fluoro-3-methoxybenzene-1,2-diol
CID 84664376
4-chloro-2-fluoro-6-(2-hydroxyethyl)-3-methoxyphenol
CID 117314991
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
2-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117379954

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid (CID 84706671) is 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid is COc1c(O)c(CCC(=O)O)cc(Cl)c1F.
What is the InChIKey of 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is IFGFZNDQVWSQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO4/c1-16-10-8(12)6(11)4-5(9(10)15)2-3-7(13)14/h4,15H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid?
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 248.64 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 84706671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).