1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one

C22H22F2O6 — CID 10764588

IUPAC1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one
SMILESO=C(CCCC1OOC(CCCC(=O)c2ccc(F)cc2)OO1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2O6/c23-17-11-7-15(8-12-17)19(25)3-1-5-21-27-29-22(30-28-21)6-2-4-20(26)16-9-13-18(24)14-10-16/h7-14,21-22H,1-6H2
InChIKeyWXBCBVMUEOHLBV-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.93
Rot. Bonds10

About 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one

1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one (PubChem CID 10764588) has the molecular formula C22H22F2O6 and a molecular weight of 420.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one
PubChem CID10764588
Molecular FormulaC22H22F2O6
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one
SMILESO=C(CCCC1OOC(CCCC(=O)c2ccc(F)cc2)OO1)c1ccc(F)cc1
InChIInChI=1S/C22H22F2O6/c23-17-11-7-15(8-12-17)19(25)3-1-5-21-27-29-22(30-28-21)6-2-4-20(26)16-9-13-18(24)14-10-16/h7-14,21-22H,1-6H2
InChIKeyWXBCBVMUEOHLBV-UHFFFAOYSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one (CID 10764588) is 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one is O=C(CCCC1OOC(CCCC(=O)c2ccc(F)cc2)OO1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one?
The InChIKey is WXBCBVMUEOHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O6/c23-17-11-7-15(8-12-17)19(25)3-1-5-21-27-29-22(30-28-21)6-2-4-20(26)16-9-13-18(24)14-10-16/h7-14,21-22H,1-6H2.
What are the key properties of 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one?
1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one has a molecular weight of 420.41 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[6-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,4,5-tetraoxan-3-yl]butan-1-one is sourced from PubChem (CID 10764588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).