diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate

C18H17F3O5 — CID 44632316

IUPACdiethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=COC=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O5/c1-3-25-16(22)13-9-24-10-14(17(23)26-4-2)15(13)11-5-7-12(8-6-11)18(19,20)21/h5-10,15H,3-4H2,1-2H3
InChIKeyYEAMPIRIDTYNCM-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.71
Rot. Bonds5

About diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate

diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate (PubChem CID 44632316) has the molecular formula C18H17F3O5 and a molecular weight of 370.32 g/mol. Its IUPAC name is diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate
PubChem CID44632316
Molecular FormulaC18H17F3O5
Molecular Weight370.32 g/mol
Exact Mass370.10
IUPAC Namediethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate
SMILESCCOC(=O)C1=COC=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O5/c1-3-25-16(22)13-9-24-10-14(17(23)26-4-2)15(13)11-5-7-12(8-6-11)18(19,20)21/h5-10,15H,3-4H2,1-2H3
InChIKeyYEAMPIRIDTYNCM-UHFFFAOYSA-N
XLogP3.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate (CID 44632316) is diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate is CCOC(=O)C1=COC=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate?
The InChIKey is YEAMPIRIDTYNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O5/c1-3-25-16(22)13-9-24-10-14(17(23)26-4-2)15(13)11-5-7-12(8-6-11)18(19,20)21/h5-10,15H,3-4H2,1-2H3.
What are the key properties of diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate?
diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate has a molecular weight of 370.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 44632316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).