(3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium

C35H32O2P+ — CID 6332817

IUPAC(3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium
SMILESCC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H32O2P/c1-28(35(37,30-19-9-3-10-20-30)34(36)29-17-7-2-8-18-29)27-38(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-26,28,37H,27H2,1H3/q+1
InChIKeyOXMFEOYDQZQGAV-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.39
Rot. Bonds9

About (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium

(3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium (PubChem CID 6332817) has the molecular formula C35H32O2P+ and a molecular weight of 515.61 g/mol. Its IUPAC name is (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium.

Molecular Properties

Compound Name(3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium
PubChem CID6332817
Molecular FormulaC35H32O2P+
Molecular Weight515.61 g/mol
Exact Mass515.21
IUPAC Name(3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium
SMILESCC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H32O2P/c1-28(35(37,30-19-9-3-10-20-30)34(36)29-17-7-2-8-18-29)27-38(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-26,28,37H,27H2,1H3/q+1
InChIKeyOXMFEOYDQZQGAV-UHFFFAOYSA-N
XLogP6.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-4-methyl-1,2-diphenylpentan-1-one
CID 14433421
[(2S)-3-hydroxy-2,3-dimethylbutyl]-triphenylphosphanium fluoride
CID 87056097
(2R,3R)-2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 134955660
2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 11370873
[(2R)-2-hydroxypropyl]-triphenylphosphanium
CID 14895269
2-(1-fluoroethyl)-1,2,3-triphenylpropane-1,3-dione
CID 175526561
triphenyl-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phosphanium iodide
CID 74081310
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2,2-di(butan-2-yloxy)-1,2-diphenylethanone
CID 19035365
5,5,5-trifluoro-2,4-dimethyl-1-phenylpentan-1-one
CID 54076054

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium?
The IUPAC name of (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium (CID 6332817) is (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium.
What is the SMILES notation for (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium?
The canonical SMILES for (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium is CC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(O)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium?
The InChIKey is OXMFEOYDQZQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O2P/c1-28(35(37,30-19-9-3-10-20-30)34(36)29-17-7-2-8-18-29)27-38(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-26,28,37H,27H2,1H3/q+1.
What are the key properties of (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium?
(3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium has a molecular weight of 515.61 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methyl-4-oxo-3,4-diphenylbutyl)-triphenylphosphanium is sourced from PubChem (CID 6332817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).