3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one

C24H20F3O4P — CID 56957634

IUPAC3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(c1ccc(C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H20F3O4P/c1-17(18(2)28)23(19-13-15-20(16-14-19)24(25,26)27)32(29,30-21-9-5-3-6-10-21)31-22-11-7-4-8-12-22/h3-16,23H,1H2,2H3
InChIKeyUPPPDCNDIHOQIT-UHFFFAOYSA-N
MW460.39 g/mol
LogP7.24
Rot. Bonds8

About 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one

3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one (PubChem CID 56957634) has the molecular formula C24H20F3O4P and a molecular weight of 460.39 g/mol. Its IUPAC name is 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
PubChem CID56957634
Molecular FormulaC24H20F3O4P
Molecular Weight460.39 g/mol
Exact Mass460.11
IUPAC Name3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(c1ccc(C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H20F3O4P/c1-17(18(2)28)23(19-13-15-20(16-14-19)24(25,26)27)32(29,30-21-9-5-3-6-10-21)31-22-11-7-4-8-12-22/h3-16,23H,1H2,2H3
InChIKeyUPPPDCNDIHOQIT-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 101225884
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
methyl N-[(1S)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 54771219
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
1-[(1R)-2-methylidene-3-oxo-1-[4-(trifluoromethyl)phenyl]butyl]pyrrole-2-carbonitrile
CID 56958253
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-phenoxyacetamide
CID 90534682
(4R)-4-[dimethyl(phenyl)silyl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 16757036
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
N'-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzohydrazide
CID 146167409

Frequently Asked Questions

What is the IUPAC name of 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one?
The IUPAC name of 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one (CID 56957634) is 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one.
What is the SMILES notation for 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one?
The canonical SMILES for 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one is C=C(C(C)=O)C(c1ccc(C(F)(F)F)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one?
The InChIKey is UPPPDCNDIHOQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3O4P/c1-17(18(2)28)23(19-13-15-20(16-14-19)24(25,26)27)32(29,30-21-9-5-3-6-10-21)31-22-11-7-4-8-12-22/h3-16,23H,1H2,2H3.
What are the key properties of 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one?
3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one has a molecular weight of 460.39 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diphenoxyphosphoryl-[4-(trifluoromethyl)phenyl]methyl]but-3-en-2-one is sourced from PubChem (CID 56957634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).