(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid

C11H9FO4 — CID 107685164

IUPAC(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid
SMILESO=Cc1ccc(OC/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C11H9FO4/c12-9-6-8(7-13)3-4-10(9)16-5-1-2-11(14)15/h1-4,6-7H,5H2,(H,14,15)/b2-1+
InChIKeyLVAVPVYHZDIRDP-OWOJBTEDSA-N
MW224.19 g/mol
LogP1.66
Rot. Bonds5

About (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid

(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid (PubChem CID 107685164) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid
PubChem CID107685164
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid
SMILESO=Cc1ccc(OC/C=C/C(=O)O)c(F)c1
InChIInChI=1S/C11H9FO4/c12-9-6-8(7-13)3-4-10(9)16-5-1-2-11(14)15/h1-4,6-7H,5H2,(H,14,15)/b2-1+
InChIKeyLVAVPVYHZDIRDP-OWOJBTEDSA-N
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-fluoro-4-formylphenoxy)propanoic acid
CID 107685172
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
3-fluoro-4-(4-hydroxybutoxy)benzaldehyde
CID 107689660
2-(2-fluoro-4-formylphenoxy)-N,N-dimethylacetamide
CID 103850142
2-(2-fluoro-4-formylphenoxy)ethyl acetate
CID 87179406
3-fluoro-4-(3-fluoropropoxy)benzaldehyde
CID 103850099
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
potassium trifluoro-[(2-fluoro-4-formylphenoxy)methyl]boranuide
CID 107693734
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
4-(ethoxymethoxy)-3-fluorobenzaldehyde
CID 107689657
4-(cyclopropylmethoxy)-3-fluorobenzaldehyde
CID 20794858
3-fluoro-4-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 103850091

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid (CID 107685164) is (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid is O=Cc1ccc(OC/C=C/C(=O)O)c(F)c1.
What is the InChIKey of (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid?
The InChIKey is LVAVPVYHZDIRDP-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H9FO4/c12-9-6-8(7-13)3-4-10(9)16-5-1-2-11(14)15/h1-4,6-7H,5H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid?
(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid has a molecular weight of 224.19 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid is sourced from PubChem (CID 107685164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).