2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid

C21H23FO6 — CID 90643902

IUPAC2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(F)c(C(=O)O)c2)c(C)c1O
InChIInChI=1S/C21H23FO6/c1-3-18(23)15-7-9-19(13(2)20(15)24)28-11-5-4-10-27-14-6-8-17(22)16(12-14)21(25)26/h6-9,12,24H,3-5,10-11H2,1-2H3,(H,25,26)
InChIKeyRFEQZFYDZPGTDR-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.37
Rot. Bonds10

About 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid

2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid (PubChem CID 90643902) has the molecular formula C21H23FO6 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
PubChem CID90643902
Molecular FormulaC21H23FO6
Molecular Weight390.41 g/mol
Exact Mass390.15
IUPAC Name2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(F)c(C(=O)O)c2)c(C)c1O
InChIInChI=1S/C21H23FO6/c1-3-18(23)15-7-9-19(13(2)20(15)24)28-11-5-4-10-27-14-6-8-17(22)16(12-14)21(25)26/h6-9,12,24H,3-5,10-11H2,1-2H3,(H,25,26)
InChIKeyRFEQZFYDZPGTDR-UHFFFAOYSA-N
XLogP4.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
CID 126551960
[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
CID 126551849
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-fluorobenzoic acid
CID 164619502
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid
CID 168958541
2,5-didodecoxybenzoic acid
CID 168826367
4-decoxy-2-hexoxybenzoic acid
CID 141156533
[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorophenyl] formate
CID 126551857
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid?
The IUPAC name of 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid (CID 90643902) is 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid?
The canonical SMILES for 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid is CCC(=O)c1ccc(OCCCCOc2ccc(F)c(C(=O)O)c2)c(C)c1O.
What is the InChIKey of 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid?
The InChIKey is RFEQZFYDZPGTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO6/c1-3-18(23)15-7-9-19(13(2)20(15)24)28-11-5-4-10-27-14-6-8-17(22)16(12-14)21(25)26/h6-9,12,24H,3-5,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid?
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid has a molecular weight of 390.41 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid is sourced from PubChem (CID 90643902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).