6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid

C15H19ClFNO4 — CID 119220168

IUPAC6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H19ClFNO4/c1-10(22-13-7-6-11(17)9-12(13)16)15(21)18-8-4-2-3-5-14(19)20/h6-7,9-10H,2-5,8H2,1H3,(H,18,21)(H,19,20)
InChIKeyFIQWUNOGDXQFDY-UHFFFAOYSA-N
MW331.77 g/mol
LogP3.01
Rot. Bonds9

About 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid

6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid (PubChem CID 119220168) has the molecular formula C15H19ClFNO4 and a molecular weight of 331.77 g/mol. Its IUPAC name is 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
PubChem CID119220168
Molecular FormulaC15H19ClFNO4
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H19ClFNO4/c1-10(22-13-7-6-11(17)9-12(13)16)15(21)18-8-4-2-3-5-14(19)20/h6-7,9-10H,2-5,8H2,1H3,(H,18,21)(H,19,20)
InChIKeyFIQWUNOGDXQFDY-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[3-(2-methylimidazol-1-yl)propyl]propanamide
CID 95625436
6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
CID 16782062
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid?
The IUPAC name of 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid (CID 119220168) is 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid is CC(Oc1ccc(F)cc1Cl)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid?
The InChIKey is FIQWUNOGDXQFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO4/c1-10(22-13-7-6-11(17)9-12(13)16)15(21)18-8-4-2-3-5-14(19)20/h6-7,9-10H,2-5,8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid?
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid has a molecular weight of 331.77 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 119220168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).