2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol

C12H11FO3 — CID 142674429

IUPAC2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol
SMILESOC1COC(C#Cc2ccccc2F)C1O
InChIInChI=1S/C12H11FO3/c13-9-4-2-1-3-8(9)5-6-11-12(15)10(14)7-16-11/h1-4,10-12,14-15H,7H2
InChIKeyNJMYTJKMTMMPPT-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.30
Rot. Bonds

About 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol

2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol (PubChem CID 142674429) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol
PubChem CID142674429
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Name2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol
SMILESOC1COC(C#Cc2ccccc2F)C1O
InChIInChI=1S/C12H11FO3/c13-9-4-2-1-3-8(9)5-6-11-12(15)10(14)7-16-11/h1-4,10-12,14-15H,7H2
InChIKeyNJMYTJKMTMMPPT-UHFFFAOYSA-N
XLogP0.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol?
The IUPAC name of 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol (CID 142674429) is 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol is OC1COC(C#Cc2ccccc2F)C1O.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol?
The InChIKey is NJMYTJKMTMMPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c13-9-4-2-1-3-8(9)5-6-11-12(15)10(14)7-16-11/h1-4,10-12,14-15H,7H2.
What are the key properties of 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol?
2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol has a molecular weight of 222.21 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethynyl]oxolane-3,4-diol is sourced from PubChem (CID 142674429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).