ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate

C13H20F2O5 — CID 156865307

IUPACethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)F)OC(OCC)CC1OCC
InChIInChI=1S/C13H20F2O5/c1-4-17-8-7-9(18-5-2)20-11(12(14)15)10(8)13(16)19-6-3/h8-9,12H,4-7H2,1-3H3
InChIKeyAOPVYIVCGMORPK-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.26
Rot. Bonds7

About ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate

ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 156865307) has the molecular formula C13H20F2O5 and a molecular weight of 294.29 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID156865307
Molecular FormulaC13H20F2O5
Molecular Weight294.29 g/mol
Exact Mass294.13
IUPAC Nameethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)F)OC(OCC)CC1OCC
InChIInChI=1S/C13H20F2O5/c1-4-17-8-7-9(18-5-2)20-11(12(14)15)10(8)13(16)19-6-3/h8-9,12H,4-7H2,1-3H3
InChIKeyAOPVYIVCGMORPK-UHFFFAOYSA-N
XLogP2.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865295
ethyl 2-cyclohexyloxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865296
ethyl 4-ethoxy-2-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865297
ethyl 2-cyclohexyloxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865298
ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865300
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 6-(difluoromethyl)-4-ethoxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865303
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308
ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269522
ethyl 2-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269525

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 156865307) is ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C(F)F)OC(OCC)CC1OCC.
What is the InChIKey of ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is AOPVYIVCGMORPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O5/c1-4-17-8-7-9(18-5-2)20-11(12(14)15)10(8)13(16)19-6-3/h8-9,12H,4-7H2,1-3H3.
What are the key properties of ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 294.29 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 156865307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).