(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid

C14H15BrFNO4 — CID 120692919

IUPAC(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-6-5-9(16)7-10(12)15/h2-3,5-7,11H,4,8H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyZDYHKMPOSUDMDW-NSCUHMNNSA-N
MW360.18 g/mol
LogP2.50
Rot. Bonds7

About (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid (PubChem CID 120692919) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
PubChem CID120692919
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C14H15BrFNO4/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-6-5-9(16)7-10(12)15/h2-3,5-7,11H,4,8H2,1H3,(H,17,18)(H,19,20)/b3-2+
InChIKeyZDYHKMPOSUDMDW-NSCUHMNNSA-N
XLogP2.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.50
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

(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61137914
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
CID 120692986
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
(E)-2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hex-4-enoic acid
CID 120693276
2-(2-bromo-4-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 51202181
ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
2-(2-bromo-4-fluorophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 25357467
2-(2-bromo-4-fluorophenoxy)-N-cyanoacetamide
CID 79194674

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid (CID 120692919) is (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)COc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid?
The InChIKey is ZDYHKMPOSUDMDW-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-6-5-9(16)7-10(12)15/h2-3,5-7,11H,4,8H2,1H3,(H,17,18)(H,19,20)/b3-2+.
What are the key properties of (E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid has a molecular weight of 360.18 g/mol, XLogP of 2.50, 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-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).