3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one

C15H15FO3 — CID 23620112

IUPAC3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one
SMILESC#CCOCC1CC(Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C15H15FO3/c1-2-7-18-10-14-9-12(15(17)19-14)8-11-3-5-13(16)6-4-11/h1,3-6,12,14H,7-10H2
InChIKeyQBLYDSJSLYDUJS-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.95
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one

3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one (PubChem CID 23620112) has the molecular formula C15H15FO3 and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one
PubChem CID23620112
Molecular FormulaC15H15FO3
Molecular Weight262.28 g/mol
Exact Mass262.10
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one
SMILESC#CCOCC1CC(Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C15H15FO3/c1-2-7-18-10-14-9-12(15(17)19-14)8-11-3-5-13(16)6-4-11/h1,3-6,12,14H,7-10H2
InChIKeyQBLYDSJSLYDUJS-UHFFFAOYSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one (CID 23620112) is 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one is C#CCOCC1CC(Cc2ccc(F)cc2)C(=O)O1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one?
The InChIKey is QBLYDSJSLYDUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3/c1-2-7-18-10-14-9-12(15(17)19-14)8-11-3-5-13(16)6-4-11/h1,3-6,12,14H,7-10H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one?
3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one has a molecular weight of 262.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-(prop-2-ynoxymethyl)oxolan-2-one is sourced from PubChem (CID 23620112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).