4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid

C19H19ClFNO5 — CID 119247252

IUPAC4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)COc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H19ClFNO5/c20-16-10-14(21)5-8-17(16)27-12-18(23)22-11-13-3-6-15(7-4-13)26-9-1-2-19(24)25/h3-8,10H,1-2,9,11-12H2,(H,22,23)(H,24,25)
InChIKeyCNQBTMBTBGSYQC-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.42
Rot. Bonds10

About 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 119247252) has the molecular formula C19H19ClFNO5 and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
PubChem CID119247252
Molecular FormulaC19H19ClFNO5
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)COc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H19ClFNO5/c20-16-10-14(21)5-8-17(16)27-12-18(23)22-11-13-3-6-15(7-4-13)26-9-1-2-19(24)25/h3-8,10H,1-2,9,11-12H2,(H,22,23)(H,24,25)
InChIKeyCNQBTMBTBGSYQC-UHFFFAOYSA-N
XLogP3.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 9427637
4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247421
2-(2-chloro-4-fluorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 7610294
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 9428452
2-(2-chlorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 2631895
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119429515
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
3-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]benzamide
CID 32636811
2-(2-chloro-4-fluorophenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636624
2-(2-chloro-4-fluorophenoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 41498200
4-[4-[[3-(3-fluorophenyl)butanoylamino]methyl]phenoxy]butanoic acid
CID 119247039

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid (CID 119247252) is 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CNC(=O)COc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is CNQBTMBTBGSYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO5/c20-16-10-14(21)5-8-17(16)27-12-18(23)22-11-13-3-6-15(7-4-13)26-9-1-2-19(24)25/h3-8,10H,1-2,9,11-12H2,(H,22,23)(H,24,25).
What are the key properties of 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 395.81 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).