ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate

C21H19F3O3 — CID 102455631

IUPACethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)(C(F)(F)F)OC1c1ccccc1
InChIInChI=1S/C21H19F3O3/c1-2-26-19(25)17-13-14-20(21(22,23)24,16-11-7-4-8-12-16)27-18(17)15-9-5-3-6-10-15/h3-13,18H,2,14H2,1H3
InChIKeyDJFXEEANUIZTPC-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.10
Rot. Bonds4

About ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate

ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate (PubChem CID 102455631) has the molecular formula C21H19F3O3 and a molecular weight of 376.37 g/mol. Its IUPAC name is ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
PubChem CID102455631
Molecular FormulaC21H19F3O3
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Nameethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)(C(F)(F)F)OC1c1ccccc1
InChIInChI=1S/C21H19F3O3/c1-2-26-19(25)17-13-14-20(21(22,23)24,16-11-7-4-8-12-16)27-18(17)15-9-5-3-6-10-15/h3-13,18H,2,14H2,1H3
InChIKeyDJFXEEANUIZTPC-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
The IUPAC name of ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate (CID 102455631) is ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate.
What is the SMILES notation for ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
The canonical SMILES for ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate is CCOC(=O)C1=CCC(c2ccccc2)(C(F)(F)F)OC1c1ccccc1.
What is the InChIKey of ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
The InChIKey is DJFXEEANUIZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O3/c1-2-26-19(25)17-13-14-20(21(22,23)24,16-11-7-4-8-12-16)27-18(17)15-9-5-3-6-10-15/h3-13,18H,2,14H2,1H3.
What are the key properties of ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate?
ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-diphenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate is sourced from PubChem (CID 102455631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).