1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione

C28H20F2O2 — CID 70902431

IUPAC1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
SMILESO=C(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C28H20F2O2/c29-23-15-11-21(12-16-23)27(31)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(32)22-13-17-24(30)18-14-22/h1-18,25-26H
InChIKeyXLBSPZKWHOOESE-UHFFFAOYSA-N
MW426.46 g/mol
LogP6.60
Rot. Bonds7

About 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione

1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione (PubChem CID 70902431) has the molecular formula C28H20F2O2 and a molecular weight of 426.46 g/mol. Its IUPAC name is 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
PubChem CID70902431
Molecular FormulaC28H20F2O2
Molecular Weight426.46 g/mol
Exact Mass426.14
IUPAC Name1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
SMILESO=C(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C28H20F2O2/c29-23-15-11-21(12-16-23)27(31)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(32)22-13-17-24(30)18-14-22/h1-18,25-26H
InChIKeyXLBSPZKWHOOESE-UHFFFAOYSA-N
XLogP6.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
(2R,3R)-1-(4-methylphenyl)-2,3-diphenylpentane-1,4-dione
CID 131847928
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169
2-[(1S)-2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 134842070
2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;4-methyl-3-oxo-2-(2-oxo-1,2-diphenylethyl)-N-phenylpentanamide
CID 159416440
(4-fluorophenyl)-phenylmethanone
CID 161464622
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 122376657
(2R)-1-(4-fluorophenyl)-2-phenyl-2-pyridin-2-ylethanone
CID 129396295
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
1-fluoro-4-[(E)-1-iodo-3,3-diphenylprop-1-enyl]benzene
CID 57332043

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione?
The IUPAC name of 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione (CID 70902431) is 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione.
What is the SMILES notation for 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione?
The canonical SMILES for 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione is O=C(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione?
The InChIKey is XLBSPZKWHOOESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2O2/c29-23-15-11-21(12-16-23)27(31)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(32)22-13-17-24(30)18-14-22/h1-18,25-26H.
What are the key properties of 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione?
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione has a molecular weight of 426.46 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione is sourced from PubChem (CID 70902431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).