2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane

C17H25FO3 — CID 83923153

IUPAC2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
SMILESCCOc1cc(F)c(C(C)CC2OC2CC)cc1OCC
InChIInChI=1S/C17H25FO3/c1-5-14-17(21-14)8-11(4)12-9-15(19-6-2)16(20-7-3)10-13(12)18/h9-11,14,17H,5-8H2,1-4H3
InChIKeyQSSZGEOAJRJKRW-UHFFFAOYSA-N
MW296.38 g/mol
LogP4.29
Rot. Bonds8

About 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane

2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane (PubChem CID 83923153) has the molecular formula C17H25FO3 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
PubChem CID83923153
Molecular FormulaC17H25FO3
Molecular Weight296.38 g/mol
Exact Mass296.18
IUPAC Name2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
SMILESCCOc1cc(F)c(C(C)CC2OC2CC)cc1OCC
InChIInChI=1S/C17H25FO3/c1-5-14-17(21-14)8-11(4)12-9-15(19-6-2)16(20-7-3)10-13(12)18/h9-11,14,17H,5-8H2,1-4H3
InChIKeyQSSZGEOAJRJKRW-UHFFFAOYSA-N
XLogP4.29
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-diethoxy-2-fluorophenyl)butane-1-thiol
CID 83923057
2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane
CID 83923159
3-(4,5-diethoxy-2-fluorophenyl)butanethioamide
CID 83923104
1-ethoxy-2,4-difluoro-5-propan-2-ylbenzene
CID 71055564
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922551
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
5-amino-2-(4,5-diethoxy-2-fluorophenyl)octan-4-ol
CID 83923165
2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane
CID 83931680
2-ethyl-3-[2-(2-fluoro-4,5-dipropoxyphenyl)ethyl]oxirane
CID 83923264
2-[2-(3,4-dimethoxyphenyl)propyl]-3-ethyloxirane
CID 83928875
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane (CID 83923153) is 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane is CCOc1cc(F)c(C(C)CC2OC2CC)cc1OCC.
What is the InChIKey of 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane?
The InChIKey is QSSZGEOAJRJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO3/c1-5-14-17(21-14)8-11(4)12-9-15(19-6-2)16(20-7-3)10-13(12)18/h9-11,14,17H,5-8H2,1-4H3.
What are the key properties of 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane?
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane has a molecular weight of 296.38 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane is sourced from PubChem (CID 83923153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).