(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid

C15H17ClFNO4 — CID 120693276

IUPAC(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)Oc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C15H17ClFNO4/c1-3-4-5-12(15(20)21)18-14(19)9(2)22-13-7-6-10(17)8-11(13)16/h3-4,6-9,12H,5H2,1-2H3,(H,18,19)(H,20,21)/b4-3+
InChIKeyLQIZCRVGPUZHCB-ONEGZZNKSA-N
MW329.76 g/mol
LogP2.78
Rot. Bonds7

About (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid

(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid (PubChem CID 120693276) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.76 g/mol. Its IUPAC name is (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid
PubChem CID120693276
Molecular FormulaC15H17ClFNO4
Molecular Weight329.76 g/mol
Exact Mass329.08
IUPAC Name(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)Oc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C15H17ClFNO4/c1-3-4-5-12(15(20)21)18-14(19)9(2)22-13-7-6-10(17)8-11(13)16/h3-4,6-9,12H,5H2,1-2H3,(H,18,19)(H,20,21)/b4-3+
InChIKeyLQIZCRVGPUZHCB-ONEGZZNKSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(2S)-4-methoxybutan-2-yl]propanamide
CID 96532897
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
(2R)-2-(2-chloro-4-fluorophenoxy)-N-naphthalen-1-ylpropanamide
CID 2537239
(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid
CID 120692963
(2S)-2-(4-bromo-2-chlorophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8752841
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid (CID 120693276) is (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(C)Oc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid?
The InChIKey is LQIZCRVGPUZHCB-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-3-4-5-12(15(20)21)18-14(19)9(2)22-13-7-6-10(17)8-11(13)16/h3-4,6-9,12H,5H2,1-2H3,(H,18,19)(H,20,21)/b4-3+.
What are the key properties of (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid?
(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid has a molecular weight of 329.76 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120693276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).