4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid

C21H24FNO4 — CID 119247039

IUPAC4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid
SMILESCC(CC(=O)NCc1ccc(OCCCC(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C21H24FNO4/c1-15(17-4-2-5-18(22)13-17)12-20(24)23-14-16-7-9-19(10-8-16)27-11-3-6-21(25)26/h2,4-5,7-10,13,15H,3,6,11-12,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyPOICXKGWECDVIZ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.88
Rot. Bonds10

About 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid

4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid (PubChem CID 119247039) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid
PubChem CID119247039
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid
SMILESCC(CC(=O)NCc1ccc(OCCCC(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C21H24FNO4/c1-15(17-4-2-5-18(22)13-17)12-20(24)23-14-16-7-9-19(10-8-16)27-11-3-6-21(25)26/h2,4-5,7-10,13,15H,3,6,11-12,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyPOICXKGWECDVIZ-UHFFFAOYSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

2-[4-[2-[3-(3-fluorophenyl)butanoylamino]ethyl]phenoxy]acetic acid
CID 119255461
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247252
3-(3-fluorophenyl)-N-[2-(methylamino)ethyl]butanamide
CID 119501543
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
CID 119200963
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
N-[2-(4-aminophenyl)ethyl]-3-(3-fluorophenyl)butanamide
CID 119548314

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid (CID 119247039) is 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid is CC(CC(=O)NCc1ccc(OCCCC(=O)O)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid?
The InChIKey is POICXKGWECDVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-15(17-4-2-5-18(22)13-17)12-20(24)23-14-16-7-9-19(10-8-16)27-11-3-6-21(25)26/h2,4-5,7-10,13,15H,3,6,11-12,14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid?
4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid has a molecular weight of 373.42 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).