4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid

C13H15FO4 — CID 117388529

IUPAC4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
SMILESCOC(=O)c1cc(CCCC(=O)O)cc(F)c1C
InChIInChI=1S/C13H15FO4/c1-8-10(13(17)18-2)6-9(7-11(8)14)4-3-5-12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyOBCSIRMNXYRYDF-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.33
Rot. Bonds5

About 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid

4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid (PubChem CID 117388529) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
PubChem CID117388529
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
SMILESCOC(=O)c1cc(CCCC(=O)O)cc(F)c1C
InChIInChI=1S/C13H15FO4/c1-8-10(13(17)18-2)6-9(7-11(8)14)4-3-5-12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyOBCSIRMNXYRYDF-UHFFFAOYSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-amino-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390637
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid?
The IUPAC name of 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid (CID 117388529) is 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid?
The canonical SMILES for 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid is COC(=O)c1cc(CCCC(=O)O)cc(F)c1C.
What is the InChIKey of 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid?
The InChIKey is OBCSIRMNXYRYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-8-10(13(17)18-2)6-9(7-11(8)14)4-3-5-12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid?
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid is sourced from PubChem (CID 117388529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).