1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

C22H18F6O4 — CID 15122009

IUPAC1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(OC2CC(Oc3ccc(C)cc3)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O2)cc1
InChIInChI=1S/C22H18F6O4/c1-12-3-7-14(8-4-12)30-16-11-17(31-15-9-5-13(2)6-10-15)32-20(22(26,27)28)18(16)19(29)21(23,24)25/h3-10,16-17H,11H2,1-2H3
InChIKeyDPCIEYMLNNVLNP-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.82
Rot. Bonds5

About 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone

1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (PubChem CID 15122009) has the molecular formula C22H18F6O4 and a molecular weight of 460.37 g/mol. Its IUPAC name is 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
PubChem CID15122009
Molecular FormulaC22H18F6O4
Molecular Weight460.37 g/mol
Exact Mass460.11
IUPAC Name1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(OC2CC(Oc3ccc(C)cc3)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O2)cc1
InChIInChI=1S/C22H18F6O4/c1-12-3-7-14(8-4-12)30-16-11-17(31-15-9-5-13(2)6-10-15)32-20(22(26,27)28)18(16)19(29)21(23,24)25/h3-10,16-17H,11H2,1-2H3
InChIKeyDPCIEYMLNNVLNP-UHFFFAOYSA-N
XLogP5.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

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(E)-1-(2-ethoxy-2-methylchromen-3-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 176424348
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5-[[4-[(4-Fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
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Ethyl 4-[4-(4-trifluoromethylphenoxy)phenoxy]-3-formoyloxypentanoate
CID 20252409
4-Acetoxy-5-[4-(4-trifluoromethylphenoxy)phenoxy]-2-hexanone
CID 20447578
2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-[(E)-3-fluoroprop-1-enyl]-1,3-dioxane
CID 20576309
2-[4-[(4-Ethoxy-2,3-difluorophenyl)-difluoromethoxy]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
CID 20576311
2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane
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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (CID 15122009) is 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is Cc1ccc(OC2CC(Oc3ccc(C)cc3)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O2)cc1.
What is the InChIKey of 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is DPCIEYMLNNVLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6O4/c1-12-3-7-14(8-4-12)30-16-11-17(31-15-9-5-13(2)6-10-15)32-20(22(26,27)28)18(16)19(29)21(23,24)25/h3-10,16-17H,11H2,1-2H3.
What are the key properties of 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 460.37 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(4-methylphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 15122009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).