tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium

C22H28O4P+ — CID 158574727

IUPACtert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCc1cc(C)c(C(=O)C(C(=O)OC(C)(C)C)c2ccccc2)c(C)c1.O=[PH2+]
InChIInChI=1S/C22H26O3.H2OP/c1-14-12-15(2)18(16(3)13-14)20(23)19(17-10-8-7-9-11-17)21(24)25-22(4,5)6;1-2/h7-13,19H,1-6H3;2H2/q;+1
InChIKeyDMNNWBOYSFZFGS-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium

tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (PubChem CID 158574727) has the molecular formula C22H28O4P+ and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
PubChem CID158574727
Molecular FormulaC22H28O4P+
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Nametert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
SMILESCc1cc(C)c(C(=O)C(C(=O)OC(C)(C)C)c2ccccc2)c(C)c1.O=[PH2+]
InChIInChI=1S/C22H26O3.H2OP/c1-14-12-15(2)18(16(3)13-14)20(23)19(17-10-8-7-9-11-17)21(24)25-22(4,5)6;1-2/h7-13,19H,1-6H3;2H2/q;+1
InChIKeyDMNNWBOYSFZFGS-UHFFFAOYSA-N
XLogP5.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The IUPAC name of tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium (CID 158574727) is tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium.
What is the SMILES notation for tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The canonical SMILES for tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium is Cc1cc(C)c(C(=O)C(C(=O)OC(C)(C)C)c2ccccc2)c(C)c1.O=[PH2+].
What is the InChIKey of tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
The InChIKey is DMNNWBOYSFZFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.H2OP/c1-14-12-15(2)18(16(3)13-14)20(23)19(17-10-8-7-9-11-17)21(24)25-22(4,5)6;1-2/h7-13,19H,1-6H3;2H2/q;+1.
What are the key properties of tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium?
tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium has a molecular weight of 387.44 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium is sourced from PubChem (CID 158574727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).