3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one

C28H24FOP — CID 88676274

IUPAC3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one
SMILESO=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)Cc1ccccc1
InChIInChI=1S/C28H24FOP/c29-27(21-23-13-5-1-6-14-23)28(30)22-31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27H,21H2
InChIKeyKSUVBCMKLRMXPU-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.93
Rot. Bonds7

About 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one

3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one (PubChem CID 88676274) has the molecular formula C28H24FOP and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one.

Molecular Properties

Compound Name3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one
PubChem CID88676274
Molecular FormulaC28H24FOP
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one
SMILESO=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)Cc1ccccc1
InChIInChI=1S/C28H24FOP/c29-27(21-23-13-5-1-6-14-23)28(30)22-31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27H,21H2
InChIKeyKSUVBCMKLRMXPU-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
The IUPAC name of 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one (CID 88676274) is 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one.
What is the SMILES notation for 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
The canonical SMILES for 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one is O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)Cc1ccccc1.
What is the InChIKey of 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
The InChIKey is KSUVBCMKLRMXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FOP/c29-27(21-23-13-5-1-6-14-23)28(30)22-31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,22,27H,21H2.
What are the key properties of 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one?
3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one has a molecular weight of 426.47 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-phenyl-1-(triphenyl-λ5-phosphanylidene)butan-2-one is sourced from PubChem (CID 88676274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).