4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione

C12H5Cl2FO2 — CID 71371497

IUPAC4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESO=C1C(=Cc2ccc(F)cc2)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C12H5Cl2FO2/c13-9-10(14)12(17)8(11(9)16)5-6-1-3-7(15)4-2-6/h1-5H
InChIKeyTZIKQMHTWZFMAN-UHFFFAOYSA-N
MW271.07 g/mol
LogP3.05
Rot. Bonds1

About 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione

4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione (PubChem CID 71371497) has the molecular formula C12H5Cl2FO2 and a molecular weight of 271.07 g/mol. Its IUPAC name is 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione
PubChem CID71371497
Molecular FormulaC12H5Cl2FO2
Molecular Weight271.07 g/mol
Exact Mass269.97
IUPAC Name4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione
SMILESO=C1C(=Cc2ccc(F)cc2)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C12H5Cl2FO2/c13-9-10(14)12(17)8(11(9)16)5-6-1-3-7(15)4-2-6/h1-5H
InChIKeyTZIKQMHTWZFMAN-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione (CID 71371497) is 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione is O=C1C(=Cc2ccc(F)cc2)C(=O)C(Cl)=C1Cl.
What is the InChIKey of 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is TZIKQMHTWZFMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2FO2/c13-9-10(14)12(17)8(11(9)16)5-6-1-3-7(15)4-2-6/h1-5H.
What are the key properties of 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione?
4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 271.07 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(4-fluorophenyl)methylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 71371497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).