7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one

C20H20F2O5 — CID 141386227

IUPAC7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one
SMILESCC1OC(=O)CCOCC(Oc2ccc(F)cc2)C1Oc1ccc(F)cc1
InChIInChI=1S/C20H20F2O5/c1-13-20(27-17-8-4-15(22)5-9-17)18(12-24-11-10-19(23)25-13)26-16-6-2-14(21)3-7-16/h2-9,13,18,20H,10-12H2,1H3
InChIKeyHLEXBUPNCHSDGD-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.51
Rot. Bonds4

About 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one

7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one (PubChem CID 141386227) has the molecular formula C20H20F2O5 and a molecular weight of 378.37 g/mol. Its IUPAC name is 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one.

Molecular Properties

Compound Name7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one
PubChem CID141386227
Molecular FormulaC20H20F2O5
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one
SMILESCC1OC(=O)CCOCC(Oc2ccc(F)cc2)C1Oc1ccc(F)cc1
InChIInChI=1S/C20H20F2O5/c1-13-20(27-17-8-4-15(22)5-9-17)18(12-24-11-10-19(23)25-13)26-16-6-2-14(21)3-7-16/h2-9,13,18,20H,10-12H2,1H3
InChIKeyHLEXBUPNCHSDGD-UHFFFAOYSA-N
XLogP3.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,7S,8S,9S)-7,8-bis(4-methoxyphenoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620672
4-(4-fluorophenoxy)oxolan-3-amine
CID 102571042
(3S,7S,8S,9S)-3-(chloroamino)-8-(4-fluorophenoxy)-7-(4-methoxyphenoxy)-9-methyloxonan-2-one
CID 90270408
[(3S,7S,8S,9S)-7-(4-fluorophenoxy)-9-methyl-8-(2-methylpropoxy)-2-oxooxonan-3-yl]azanium chloride
CID 162265349
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one
CID 72940136
3-[(4-fluorophenyl)methyl]oxan-4-one
CID 71648918
(2R,3R)-2,3-bis(4-fluorophenoxy)-1,4-dioxane
CID 2331556
2,3-bis(4-fluorophenoxy)-1,4-dioxane
CID 3320956
5-[4-[(4-fluorophenyl)methoxy]phenyl]oxolan-2-one
CID 25178576
(3S,7S,8S,9S)-3-amino-8-[(4-fluorophenyl)methyl]-9-methyl-7-(4-methylphenoxy)oxonan-2-one
CID 118199400
1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea
CID 90286052
1-fluoro-4-[(1R,2S)-2-propan-2-ylcyclohexyl]oxybenzene
CID 176856906

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one?
The IUPAC name of 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one (CID 141386227) is 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one.
What is the SMILES notation for 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one?
The canonical SMILES for 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one is CC1OC(=O)CCOCC(Oc2ccc(F)cc2)C1Oc1ccc(F)cc1.
What is the InChIKey of 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one?
The InChIKey is HLEXBUPNCHSDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O5/c1-13-20(27-17-8-4-15(22)5-9-17)18(12-24-11-10-19(23)25-13)26-16-6-2-14(21)3-7-16/h2-9,13,18,20H,10-12H2,1H3.
What are the key properties of 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one?
7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one has a molecular weight of 378.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-fluorophenoxy)-9-methyl-1,5-dioxonan-2-one is sourced from PubChem (CID 141386227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).