1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone

C22H18F6O5 — CID 15122007

IUPAC1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCOC1CC(Oc2ccccc2)(Oc2ccccc2)OC(C(F)(F)F)=C1C(=O)C(F)(F)F
InChIInChI=1S/C22H18F6O5/c1-2-30-16-13-20(31-14-9-5-3-6-10-14,32-15-11-7-4-8-12-15)33-19(22(26,27)28)17(16)18(29)21(23,24)25/h3-12,16H,2,13H2,1H3
InChIKeyTZXKINUIZGAKRN-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.57
Rot. Bonds7

About 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone

1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone (PubChem CID 15122007) has the molecular formula C22H18F6O5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone
PubChem CID15122007
Molecular FormulaC22H18F6O5
Molecular Weight476.37 g/mol
Exact Mass476.11
IUPAC Name1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone
SMILESCCOC1CC(Oc2ccccc2)(Oc2ccccc2)OC(C(F)(F)F)=C1C(=O)C(F)(F)F
InChIInChI=1S/C22H18F6O5/c1-2-30-16-13-20(31-14-9-5-3-6-10-14,32-15-11-7-4-8-12-15)33-19(22(26,27)28)17(16)18(29)21(23,24)25/h3-12,16H,2,13H2,1H3
InChIKeyTZXKINUIZGAKRN-UHFFFAOYSA-N
XLogP5.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Phenyl-2,2-difluoro-3-(methacryloyloxy)pentanoate
CID 58070661
(2,4-Difluorophenyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 68211718
Carbonic acid, (4,5-dimethyl-3,6-dioxo-1,4-cyclohexadien-1,2-diyl)bis(methylene)diphenyl ester
CID 38691
1-[2,4-diphenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 13418464
1-[4-ethoxy-2-phenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122003
1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122008
1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122009
1-[2,4-bis(4-bromophenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122010
2,2,2-Trifluoro-1-[2-methoxy-2-methyl-4-phenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]ethanone
CID 101186346
4-Ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran
CID 102163390
1-[(2S,4S)-4-ethoxy-2-phenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 102437142
1-[(2S,4R)-4-ethoxy-2-phenoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 102437143

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone (CID 15122007) is 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone is CCOC1CC(Oc2ccccc2)(Oc2ccccc2)OC(C(F)(F)F)=C1C(=O)C(F)(F)F.
What is the InChIKey of 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is TZXKINUIZGAKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6O5/c1-2-30-16-13-20(31-14-9-5-3-6-10-14,32-15-11-7-4-8-12-15)33-19(22(26,27)28)17(16)18(29)21(23,24)25/h3-12,16H,2,13H2,1H3.
What are the key properties of 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone?
1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 476.37 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 15122007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).