propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

C24H22BrO3P — CID 19046135

IUPACpropan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCC(C)OC(=O)C(C(=O)Br)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22BrO3P/c1-18(2)28-24(27)22(23(25)26)29(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyRLMXYEQKDPRTSI-UHFFFAOYSA-N
MW469.32 g/mol
LogP4.03
Rot. Bonds6

About propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 19046135) has the molecular formula C24H22BrO3P and a molecular weight of 469.32 g/mol. Its IUPAC name is propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID19046135
Molecular FormulaC24H22BrO3P
Molecular Weight469.32 g/mol
Exact Mass468.05
IUPAC Namepropan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCC(C)OC(=O)C(C(=O)Br)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22BrO3P/c1-18(2)28-24(27)22(23(25)26)29(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyRLMXYEQKDPRTSI-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 19046135) is propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is CC(C)OC(=O)C(C(=O)Br)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is RLMXYEQKDPRTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrO3P/c1-18(2)28-24(27)22(23(25)26)29(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3.
What are the key properties of propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 469.32 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 19046135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).