2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane

C21H20F2O3 — CID 177389117

IUPAC2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane
SMILESCCOc1ccc(C#Cc2ccc(OC3CCCCO3)c(F)c2F)cc1
InChIInChI=1S/C21H20F2O3/c1-2-24-17-11-7-15(8-12-17)6-9-16-10-13-18(21(23)20(16)22)26-19-5-3-4-14-25-19/h7-8,10-13,19H,2-5,14H2,1H3
InChIKeyMZAAGUFBUXLRPQ-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.67
Rot. Bonds4

About 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane

2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane (PubChem CID 177389117) has the molecular formula C21H20F2O3 and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane.

Molecular Properties

Compound Name2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane
PubChem CID177389117
Molecular FormulaC21H20F2O3
Molecular Weight358.38 g/mol
Exact Mass358.14
IUPAC Name2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane
SMILESCCOc1ccc(C#Cc2ccc(OC3CCCCO3)c(F)c2F)cc1
InChIInChI=1S/C21H20F2O3/c1-2-24-17-11-7-15(8-12-17)6-9-16-10-13-18(21(23)20(16)22)26-19-5-3-4-14-25-19/h7-8,10-13,19H,2-5,14H2,1H3
InChIKeyMZAAGUFBUXLRPQ-UHFFFAOYSA-N
XLogP4.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
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-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane?
The IUPAC name of 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane (CID 177389117) is 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane.
What is the SMILES notation for 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane?
The canonical SMILES for 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane is CCOc1ccc(C#Cc2ccc(OC3CCCCO3)c(F)c2F)cc1.
What is the InChIKey of 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane?
The InChIKey is MZAAGUFBUXLRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O3/c1-2-24-17-11-7-15(8-12-17)6-9-16-10-13-18(21(23)20(16)22)26-19-5-3-4-14-25-19/h7-8,10-13,19H,2-5,14H2,1H3.
What are the key properties of 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane?
2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane has a molecular weight of 358.38 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane is sourced from PubChem (CID 177389117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).