(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid

C11H8ClFO2 — CID 121224628

IUPAC(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(\Cl)c1ccc(F)cc1
InChIInChI=1S/C11H8ClFO2/c12-10(2-1-3-11(14)15)8-4-6-9(13)7-5-8/h1-7H,(H,14,15)/b3-1+,10-2-
InChIKeyKBLMVZJWTRUTQA-PGSNLPAFSA-N
MW226.63 g/mol
LogP3.05
Rot. Bonds3

About (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid

(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid (PubChem CID 121224628) has the molecular formula C11H8ClFO2 and a molecular weight of 226.63 g/mol. Its IUPAC name is (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid
PubChem CID121224628
Molecular FormulaC11H8ClFO2
Molecular Weight226.63 g/mol
Exact Mass226.02
IUPAC Name(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(\Cl)c1ccc(F)cc1
InChIInChI=1S/C11H8ClFO2/c12-10(2-1-3-11(14)15)8-4-6-9(13)7-5-8/h1-7H,(H,14,15)/b3-1+,10-2-
InChIKeyKBLMVZJWTRUTQA-PGSNLPAFSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid (CID 121224628) is (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid is O=C(O)/C=C/C=C(\Cl)c1ccc(F)cc1.
What is the InChIKey of (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid?
The InChIKey is KBLMVZJWTRUTQA-PGSNLPAFSA-N. The full InChI is InChI=1S/C11H8ClFO2/c12-10(2-1-3-11(14)15)8-4-6-9(13)7-5-8/h1-7H,(H,14,15)/b3-1+,10-2-.
What are the key properties of (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid?
(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid has a molecular weight of 226.63 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 121224628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).