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

C22H18F6O6 — CID 15122008

IUPAC1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OC2CC(Oc3ccc(OC)cc3)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O2)cc1
InChIInChI=1S/C22H18F6O6/c1-30-12-3-7-14(8-4-12)32-16-11-17(33-15-9-5-13(31-2)6-10-15)34-20(22(26,27)28)18(16)19(29)21(23,24)25/h3-10,16-17H,11H2,1-2H3
InChIKeyZBXLWKUBYVIKSH-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.22
Rot. Bonds7

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

1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (PubChem CID 15122008) has the molecular formula C22H18F6O6 and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
PubChem CID15122008
Molecular FormulaC22H18F6O6
Molecular Weight492.37 g/mol
Exact Mass492.10
IUPAC Name1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(OC2CC(Oc3ccc(OC)cc3)C(C(=O)C(F)(F)F)=C(C(F)(F)F)O2)cc1
InChIInChI=1S/C22H18F6O6/c1-30-12-3-7-14(8-4-12)32-16-11-17(33-15-9-5-13(31-2)6-10-15)34-20(22(26,27)28)18(16)19(29)21(23,24)25/h3-10,16-17H,11H2,1-2H3
InChIKeyZBXLWKUBYVIKSH-UHFFFAOYSA-N
XLogP5.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[5-[4-(Trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
CID 58369059
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-[(7,8-difluoro-3-oxoisochromen-4-yl)methoxy]-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 132189043
1,3-Bis[4-(trifluoromethoxy)phenoxy]propan-2-yl 2-methylprop-2-enoate
CID 134322588
(5E,6E)-5-ethylidene-6-(2-methylpropylidene)-2,3-bis[4-(trifluoromethoxy)phenoxy]cyclohex-2-ene-1,4-dione
CID 144181846
1-(2,2-Difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one
CID 158805936
6-[5-[4-(Trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
CID 158830995
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-[4-Ethoxy-2,2-diphenoxy-6-(trifluoromethyl)-3,4-dihydropyran-5-yl]-2,2,2-trifluoroethanone
CID 15122007
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone (CID 15122008) is 1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is COc1ccc(OC2CC(Oc3ccc(OC)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-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZBXLWKUBYVIKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6O6/c1-30-12-3-7-14(8-4-12)32-16-11-17(33-15-9-5-13(31-2)6-10-15)34-20(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-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone?
1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 492.37 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 15122008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).