4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate

C21H25FO5 — CID 70125665

IUPAC4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate
SMILESO=C(OCCC#CC1CCC(COc2ccc(F)cc2)O1)C1CCCCO1
InChIInChI=1S/C21H25FO5/c22-16-7-9-17(10-8-16)26-15-19-12-11-18(27-19)5-1-3-14-25-21(23)20-6-2-4-13-24-20/h7-10,18-20H,2-4,6,11-15H2
InChIKeyXDFDZRHLUGLSMB-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.26
Rot. Bonds6

About 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate

4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate (PubChem CID 70125665) has the molecular formula C21H25FO5 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate.

Molecular Properties

Compound Name4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate
PubChem CID70125665
Molecular FormulaC21H25FO5
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate
SMILESO=C(OCCC#CC1CCC(COc2ccc(F)cc2)O1)C1CCCCO1
InChIInChI=1S/C21H25FO5/c22-16-7-9-17(10-8-16)26-15-19-12-11-18(27-19)5-1-3-14-25-21(23)20-6-2-4-13-24-20/h7-10,18-20H,2-4,6,11-15H2
InChIKeyXDFDZRHLUGLSMB-UHFFFAOYSA-N
XLogP3.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
CID 15471017
N-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-N-hydroxyacetamide
CID 59882691
[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate
CID 20588443
4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006099
4-[(2R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006094
2-phenylethyl oxane-2-carboxylate
CID 151584016
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110639052
4-(4-fluorophenyl)-4-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 87020615
9H-fluoren-9-ylmethyl oxane-2-carboxylate
CID 175742330
2-[(4-fluorophenoxy)methyl]-5-methanidyloxolane;tungsten(2+)
CID 20590710
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate?
The IUPAC name of 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate (CID 70125665) is 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate.
What is the SMILES notation for 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate?
The canonical SMILES for 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate is O=C(OCCC#CC1CCC(COc2ccc(F)cc2)O1)C1CCCCO1.
What is the InChIKey of 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate?
The InChIKey is XDFDZRHLUGLSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO5/c22-16-7-9-17(10-8-16)26-15-19-12-11-18(27-19)5-1-3-14-25-21(23)20-6-2-4-13-24-20/h7-10,18-20H,2-4,6,11-15H2.
What are the key properties of 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate?
4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate is sourced from PubChem (CID 70125665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).