(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione

C11H7FO3 — CID 82158362

IUPAC(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2F)C(=O)O1
InChIInChI=1S/C11H7FO3/c12-9-4-2-1-3-7(9)5-8-6-10(13)15-11(8)14/h1-5H,6H2/b8-5+
InChIKeyOIPSIYQDECFUEQ-VMPITWQZSA-N
MW206.17 g/mol
LogP1.68
Rot. Bonds1

About (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione

(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione (PubChem CID 82158362) has the molecular formula C11H7FO3 and a molecular weight of 206.17 g/mol. Its IUPAC name is (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione
PubChem CID82158362
Molecular FormulaC11H7FO3
Molecular Weight206.17 g/mol
Exact Mass206.04
IUPAC Name(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2F)C(=O)O1
InChIInChI=1S/C11H7FO3/c12-9-4-2-1-3-7(9)5-8-6-10(13)15-11(8)14/h1-5H,6H2/b8-5+
InChIKeyOIPSIYQDECFUEQ-VMPITWQZSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione?
The IUPAC name of (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione (CID 82158362) is (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione.
What is the SMILES notation for (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione?
The canonical SMILES for (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione is O=C1C/C(=C\c2ccccc2F)C(=O)O1.
What is the InChIKey of (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione?
The InChIKey is OIPSIYQDECFUEQ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H7FO3/c12-9-4-2-1-3-7(9)5-8-6-10(13)15-11(8)14/h1-5H,6H2/b8-5+.
What are the key properties of (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione?
(3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione has a molecular weight of 206.17 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-fluorophenyl)methylidene]oxolane-2,5-dione is sourced from PubChem (CID 82158362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).