2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane

C17H25FO3 — CID 83923159

IUPAC2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane
SMILESCCOc1cc(F)c(CC(C)C2OC2CC)cc1OCC
InChIInChI=1S/C17H25FO3/c1-5-14-17(21-14)11(4)8-12-9-15(19-6-2)16(20-7-3)10-13(12)18/h9-11,14,17H,5-8H2,1-4H3
InChIKeyPKSOQBDUJJMTDX-UHFFFAOYSA-N
MW296.38 g/mol
LogP3.98
Rot. Bonds8

About 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane

2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane (PubChem CID 83923159) has the molecular formula C17H25FO3 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane
PubChem CID83923159
Molecular FormulaC17H25FO3
Molecular Weight296.38 g/mol
Exact Mass296.18
IUPAC Name2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane
SMILESCCOc1cc(F)c(CC(C)C2OC2CC)cc1OCC
InChIInChI=1S/C17H25FO3/c1-5-14-17(21-14)11(4)8-12-9-15(19-6-2)16(20-7-3)10-13(12)18/h9-11,14,17H,5-8H2,1-4H3
InChIKeyPKSOQBDUJJMTDX-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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

2-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83938406
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
CID 83923153
2-[1-(3-chloro-6-ethoxy-2,4-dimethylphenyl)propan-2-yl]-3-ethyloxirane
CID 83937936
1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
CID 83923128
2-[1-(5-chloro-2-ethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83933319
2-ethyl-3-[1-(5-ethylthiophen-2-yl)propan-2-yl]oxirane
CID 83929453
2-ethyl-3-[2-(2-fluoro-4,5-dipropoxyphenyl)ethyl]oxirane
CID 83923264
2-[1-(2,5-diethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83942873
2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83934518
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
2-ethyl-3-[1-(3-methoxy-4-propoxyphenyl)propan-2-yl]oxirane
CID 83938531
3-[2-(3-ethyloxiran-2-yl)propyl]phenol
CID 83930339

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane?
The IUPAC name of 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane (CID 83923159) is 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane.
What is the SMILES notation for 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane?
The canonical SMILES for 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane is CCOc1cc(F)c(CC(C)C2OC2CC)cc1OCC.
What is the InChIKey of 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane?
The InChIKey is PKSOQBDUJJMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO3/c1-5-14-17(21-14)11(4)8-12-9-15(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-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane?
2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane has a molecular weight of 296.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5-diethoxy-2-fluorophenyl)propan-2-yl]-3-ethyloxirane is sourced from PubChem (CID 83923159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).