4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid

C11H12ClFO3 — CID 117369145

IUPAC4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(Cl)c1F
InChIInChI=1S/C11H12ClFO3/c1-16-9-6-7(3-2-4-10(14)15)5-8(12)11(9)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyRXTRGQIYPSNVIF-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.89
Rot. Bonds5

About 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid

4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid (PubChem CID 117369145) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
PubChem CID117369145
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(Cl)c1F
InChIInChI=1S/C11H12ClFO3/c1-16-9-6-7(3-2-4-10(14)15)5-8(12)11(9)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyRXTRGQIYPSNVIF-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-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
CID 117430020
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117406092
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
4-(5-chloro-6-methoxy-3-pyridinyl)butanoic acid
CID 83893919
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
1-(3-chloro-4-fluoro-5-methoxyphenyl)propan-2-ol
CID 117311647
4-(2-bromo-5-fluoro-3-methoxyphenyl)butanoic acid
CID 117470028
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
4-(2-chloro-3-fluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117411352
4-(3-chloro-4-methoxyphenyl)butanehydrazide
CID 116843564

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid (CID 117369145) is 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid is COc1cc(CCCC(=O)O)cc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid?
The InChIKey is RXTRGQIYPSNVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-16-9-6-7(3-2-4-10(14)15)5-8(12)11(9)13/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid?
4-(3-chloro-4-fluoro-5-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-5-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117369145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).