(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid

C10H8ClFO3 — CID 62342499

IUPAC(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc(F)cc1Cl
InChIInChI=1S/C10H8ClFO3/c11-8-6-7(12)3-4-9(8)15-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)/b2-1+
InChIKeyMDKKSADOHHOKTM-OWOJBTEDSA-N
MW230.62 g/mol
LogP2.50
Rot. Bonds4

About (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid

(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid (PubChem CID 62342499) has the molecular formula C10H8ClFO3 and a molecular weight of 230.62 g/mol. Its IUPAC name is (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
PubChem CID62342499
Molecular FormulaC10H8ClFO3
Molecular Weight230.62 g/mol
Exact Mass230.01
IUPAC Name(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccc(F)cc1Cl
InChIInChI=1S/C10H8ClFO3/c11-8-6-7(12)3-4-9(8)15-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)/b2-1+
InChIKeyMDKKSADOHHOKTM-OWOJBTEDSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.62
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(2-chloro-4-fluorophenoxy)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

(E)-4-(2-chlorophenoxy)but-2-enoic acid
CID 62342104
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid
CID 107685164
4-(3,5-difluorophenoxy)but-2-enoic acid
CID 76949345
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621
(E)-4-(2-iodophenoxy)but-2-enoic acid
CID 62342305
2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 3818760
2-[(2-chloro-4-fluorophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372200
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
CID 63653773

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid (CID 62342499) is (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid is O=C(O)/C=C/COc1ccc(F)cc1Cl.
What is the InChIKey of (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid?
The InChIKey is MDKKSADOHHOKTM-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8ClFO3/c11-8-6-7(12)3-4-9(8)15-5-1-2-10(13)14/h1-4,6H,5H2,(H,13,14)/b2-1+.
What are the key properties of (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid?
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid has a molecular weight of 230.62 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid is sourced from PubChem (CID 62342499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).