4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid

C20H21FN2O5 — CID 119247084

IUPAC4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)ccc1F
InChIInChI=1S/C20H21FN2O5/c1-13(24)23-18-11-15(6-9-17(18)21)20(27)22-12-14-4-7-16(8-5-14)28-10-2-3-19(25)26/h4-9,11H,2-3,10,12H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyVZFRWGRLWPZVEV-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.96
Rot. Bonds9

About 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247084) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247084
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
SMILESCC(=O)Nc1cc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)ccc1F
InChIInChI=1S/C20H21FN2O5/c1-13(24)23-18-11-15(6-9-17(18)21)20(27)22-12-14-4-7-16(8-5-14)28-10-2-3-19(25)26/h4-9,11H,2-3,10,12H2,1H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyVZFRWGRLWPZVEV-UHFFFAOYSA-N
XLogP2.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
3-acetamido-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 86991144
3-acetamido-N-(3-aminopropyl)-4-fluorobenzamide
CID 119406204
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247225
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid (CID 119247084) is 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid is CC(=O)Nc1cc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)ccc1F.
What is the InChIKey of 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is VZFRWGRLWPZVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-13(24)23-18-11-15(6-9-17(18)21)20(27)22-12-14-4-7-16(8-5-14)28-10-2-3-19(25)26/h4-9,11H,2-3,10,12H2,1H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 388.40 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).