4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid

C12H14ClFO3 — CID 117406095

IUPAC4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
SMILESCOc1c(F)c(CCCC(=O)O)cc(C)c1Cl
InChIInChI=1S/C12H14ClFO3/c1-7-6-8(4-3-5-9(15)16)11(14)12(17-2)10(7)13/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyVKQYZMOOFDROQW-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.20
Rot. Bonds5

About 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid

4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid (PubChem CID 117406095) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
PubChem CID117406095
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
SMILESCOc1c(F)c(CCCC(=O)O)cc(C)c1Cl
InChIInChI=1S/C12H14ClFO3/c1-7-6-8(4-3-5-9(15)16)11(14)12(17-2)10(7)13/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyVKQYZMOOFDROQW-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989
2-(2-fluoro-3-methoxy-4-methylphenyl)acetic acid
CID 171019420
4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117406092
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid?
The IUPAC name of 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid (CID 117406095) is 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid?
The canonical SMILES for 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid is COc1c(F)c(CCCC(=O)O)cc(C)c1Cl.
What is the InChIKey of 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid?
The InChIKey is VKQYZMOOFDROQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-7-6-8(4-3-5-9(15)16)11(14)12(17-2)10(7)13/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid?
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid has a molecular weight of 260.69 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid is sourced from PubChem (CID 117406095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).