3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate

C32H29ClF3O3P — CID 10674828

IUPAC3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate
SMILESCC(C)(C)OC(=O)C(Cl)(C([O-])(c1ccccc1)C(F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29ClF3O3P/c1-29(2,3)39-28(37)31(33,30(38,32(34,35)36)24-16-8-4-9-17-24)40(25-18-10-5-11-19-25,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23H,1-3H3
InChIKeyGQPNPKILSYVJJY-UHFFFAOYSA-N
MW585.00 g/mol
LogP6.08
Rot. Bonds7

About 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate

3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate (PubChem CID 10674828) has the molecular formula C32H29ClF3O3P and a molecular weight of 585.00 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate
PubChem CID10674828
Molecular FormulaC32H29ClF3O3P
Molecular Weight585.00 g/mol
Exact Mass584.15
IUPAC Name3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate
SMILESCC(C)(C)OC(=O)C(Cl)(C([O-])(c1ccccc1)C(F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29ClF3O3P/c1-29(2,3)39-28(37)31(33,30(38,32(34,35)36)24-16-8-4-9-17-24)40(25-18-10-5-11-19-25,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23H,1-3H3
InChIKeyGQPNPKILSYVJJY-UHFFFAOYSA-N
XLogP6.08
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate
CID 3796459
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate
CID 157450024
tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate
CID 102349564
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
CID 102326768
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942
2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium
CID 10097977
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
CID 154963550
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate?
The IUPAC name of 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate (CID 10674828) is 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate.
What is the SMILES notation for 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate?
The canonical SMILES for 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate is CC(C)(C)OC(=O)C(Cl)(C([O-])(c1ccccc1)C(F)(F)F)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate?
The InChIKey is GQPNPKILSYVJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3O3P/c1-29(2,3)39-28(37)31(33,30(38,32(34,35)36)24-16-8-4-9-17-24)40(25-18-10-5-11-19-25,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23H,1-3H3.
What are the key properties of 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate?
3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate has a molecular weight of 585.00 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-trifluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenyl-3-triphenylphosphaniumylbutan-2-olate is sourced from PubChem (CID 10674828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).