2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione

C31H29O3P — CID 162416278

IUPAC2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione
SMILESCC(C)(C)C(=O)C(C(=O)c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29O3P/c1-31(2,3)30(33)28(29(32)23-15-7-4-8-16-23)26-21-13-14-22-27(26)35(34,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-22,28H,1-3H3
InChIKeyMBEPOQQAZREZII-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.91
Rot. Bonds7

About 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione

2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione (PubChem CID 162416278) has the molecular formula C31H29O3P and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione.

Molecular Properties

Compound Name2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione
PubChem CID162416278
Molecular FormulaC31H29O3P
Molecular Weight480.54 g/mol
Exact Mass480.19
IUPAC Name2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione
SMILESCC(C)(C)C(=O)C(C(=O)c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29O3P/c1-31(2,3)30(33)28(29(32)23-15-7-4-8-16-23)26-21-13-14-22-27(26)35(34,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-22,28H,1-3H3
InChIKeyMBEPOQQAZREZII-UHFFFAOYSA-N
XLogP5.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-naphthalen-2-ylpentane-1,3-dione
CID 162416279
2-[2-bis(3-methylphenyl)phosphoryl-4-methylphenyl]-4,4-dimethyl-1-phenylpentane-1,3-dione
CID 162416516
methyl (2S)-1-[2-(2-diphenylphosphorylphenyl)-3-oxo-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 162416291
2-(2-diphenylphosphorylphenyl)propan-2-ol
CID 12734316
N-(2-diphenylphosphorylphenyl)-N'-[2,6-di(propan-2-yl)phenyl]-2,2-dimethylpropanimidamide
CID 132534118
N-(2-diphenylphosphorylphenyl)acetamide
CID 71531508
ethyl 2-diethoxyphosphoryl-2-(2-diphenylphosphorylphenyl)acetate
CID 162416286
2-diphenylphosphorylphenol
CID 626229
1-diphenylphosphoryl-2-(2-diphenylphosphorylphenoxy)benzene;ethane
CID 144799075
1-[methyl(phenyl)phosphoryl]-2-propan-2-ylbenzene
CID 44633938
2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612
2-(diphenylphosphorylamino)-1,2-diphenylethanone
CID 86012008

Frequently Asked Questions

What is the IUPAC name of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione?
The IUPAC name of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione (CID 162416278) is 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione.
What is the SMILES notation for 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione?
The canonical SMILES for 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione is CC(C)(C)C(=O)C(C(=O)c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione?
The InChIKey is MBEPOQQAZREZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29O3P/c1-31(2,3)30(33)28(29(32)23-15-7-4-8-16-23)26-21-13-14-22-27(26)35(34,24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-22,28H,1-3H3.
What are the key properties of 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione?
2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione has a molecular weight of 480.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diphenylphosphorylphenyl)-4,4-dimethyl-1-phenylpentane-1,3-dione is sourced from PubChem (CID 162416278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).