methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate

C23H18Cl3O3P — CID 3646271

IUPACmethyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
SMILESCOC(=O)C(C(=O)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18Cl3O3P/c1-29-22(28)20(21(27)23(24,25)26)30(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyAUZABIOZSIKNOU-UHFFFAOYSA-N
MW479.73 g/mol
LogP4.27
Rot. Bonds5

About methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate

methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate (PubChem CID 3646271) has the molecular formula C23H18Cl3O3P and a molecular weight of 479.73 g/mol. Its IUPAC name is methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
PubChem CID3646271
Molecular FormulaC23H18Cl3O3P
Molecular Weight479.73 g/mol
Exact Mass478.01
IUPAC Namemethyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
SMILESCOC(=O)C(C(=O)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18Cl3O3P/c1-29-22(28)20(21(27)23(24,25)26)30(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyAUZABIOZSIKNOU-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
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
propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 19046135
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
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 23229056

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The IUPAC name of methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate (CID 3646271) is methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate.
What is the SMILES notation for methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The canonical SMILES for methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate is COC(=O)C(C(=O)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
The InChIKey is AUZABIOZSIKNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3O3P/c1-29-22(28)20(21(27)23(24,25)26)30(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate?
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate has a molecular weight of 479.73 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate is sourced from PubChem (CID 3646271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).