methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide

C24H24BrO3P — CID 146120929

IUPACmethyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
SMILESBr.COC(=O)CCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O3P.BrH/c1-27-24(26)18-17-20(25)19-28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-16,19H,17-18H2,1H3;1H
InChIKeyQAFGNOAZLRNQBN-UHFFFAOYSA-N
MW471.33 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide

methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide (PubChem CID 146120929) has the molecular formula C24H24BrO3P and a molecular weight of 471.33 g/mol. Its IUPAC name is methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
PubChem CID146120929
Molecular FormulaC24H24BrO3P
Molecular Weight471.33 g/mol
Exact Mass470.06
IUPAC Namemethyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
SMILESBr.COC(=O)CCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23O3P.BrH/c1-27-24(26)18-17-20(25)19-28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-16,19H,17-18H2,1H3;1H
InChIKeyQAFGNOAZLRNQBN-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 129011469
6-hydroxy-1-(triphenyl-λ5-phosphanylidene)hexan-2-one
CID 11349379
[tert-butyl(dimethyl)silyl] 5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 174911876
1-but-2-enoxy-3-(triphenyl-λ5-phosphanylidene)propan-2-one
CID 71324829
5-methoxy-4-methyl-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 123539955
dimethyl (E)-hept-2-enedioate;methyl 5-oxopentanoate;methyl 2-(triphenyl-λ5-phosphanylidene)acetate
CID 158101747
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 129272367
potassium (3-methoxy-3-oxopropyl)-phenylphosphinate
CID 175322070
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752
14-oxo-15-(triphenyl-λ5-phosphanylidene)pentadec-9-enal
CID 71328578
[(E)-but-2-enyl] 2-(triphenyl-λ5-phosphanylidene)acetate
CID 102278127

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide?
The IUPAC name of methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide (CID 146120929) is methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide.
What is the SMILES notation for methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide?
The canonical SMILES for methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide is Br.COC(=O)CCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide?
The InChIKey is QAFGNOAZLRNQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O3P.BrH/c1-27-24(26)18-17-20(25)19-28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-16,19H,17-18H2,1H3;1H.
What are the key properties of methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide?
methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide has a molecular weight of 471.33 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide is sourced from PubChem (CID 146120929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).