ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate

C17H23FO4 — CID 23039081

IUPACethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCOc2ccc(F)cc2)CO1
InChIInChI=1S/C17H23FO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3
InChIKeyOEQLRCSWIVOSIW-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.49
Rot. Bonds10

About ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate

ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate (PubChem CID 23039081) has the molecular formula C17H23FO4 and a molecular weight of 310.36 g/mol. Its IUPAC name is ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate
PubChem CID23039081
Molecular FormulaC17H23FO4
Molecular Weight310.36 g/mol
Exact Mass310.16
IUPAC Nameethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCOc2ccc(F)cc2)CO1
InChIInChI=1S/C17H23FO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3
InChIKeyOEQLRCSWIVOSIW-UHFFFAOYSA-N
XLogP3.49
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate (CID 23039081) is ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate is CCOC(=O)C1(CCCCCCOc2ccc(F)cc2)CO1.
What is the InChIKey of ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate?
The InChIKey is OEQLRCSWIVOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3.
What are the key properties of ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate?
ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate has a molecular weight of 310.36 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4-fluorophenoxy)hexyl]oxirane-2-carboxylate is sourced from PubChem (CID 23039081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).