4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid

C11H12ClFO3 — CID 117369147

IUPAC4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc(F)c1Cl
InChIInChI=1S/C11H12ClFO3/c1-16-11-7(3-2-4-9(14)15)5-6-8(13)10(11)12/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyHXIUZGMXNULHOJ-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.89
Rot. Bonds5

About 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid

4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid (PubChem CID 117369147) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
PubChem CID117369147
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc(F)c1Cl
InChIInChI=1S/C11H12ClFO3/c1-16-11-7(3-2-4-9(14)15)5-6-8(13)10(11)12/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyHXIUZGMXNULHOJ-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 ≤ 102

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Related Compounds

4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid
CID 117470024
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid
CID 117379292
4-[2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117325377
4-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)butanoic acid
CID 117389136

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid (CID 117369147) is 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid is COc1c(CCCC(=O)O)ccc(F)c1Cl.
What is the InChIKey of 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid?
The InChIKey is HXIUZGMXNULHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-16-11-7(3-2-4-9(14)15)5-6-8(13)10(11)12/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid?
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid has a molecular weight of 246.66 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117369147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).