methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate

C28H23O3P — CID 4131617

IUPACmethyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCOC(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23O3P/c1-31-28(30)27(26(29)22-14-6-2-7-15-22)32(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyICZFNVKHIGLUKA-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.21
Rot. Bonds6

About methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate

methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 4131617) has the molecular formula C28H23O3P and a molecular weight of 438.46 g/mol. Its IUPAC name is methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID4131617
Molecular FormulaC28H23O3P
Molecular Weight438.46 g/mol
Exact Mass438.14
IUPAC Namemethyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCOC(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23O3P/c1-31-28(30)27(26(29)22-14-6-2-7-15-22)32(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyICZFNVKHIGLUKA-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione
CID 11755404
methyl 4-anilino-3-imino-4-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 15259056
dimethyl (2Z)-2-(2,4-dioxooxolan-3-ylidene)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11318056
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10874621
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
methyl 3-[(15R,16S)-16-ethenyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 100950017

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 4131617) is methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate is COC(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is ICZFNVKHIGLUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23O3P/c1-31-28(30)27(26(29)22-14-6-2-7-15-22)32(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 438.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 4131617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).