ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate

C31H29O3P — CID 13076800

IUPACethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCOC(=O)C(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29O3P/c1-2-34-31(33)30(29(32)24-23-25-15-7-3-8-16-25)35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22H,2,23-24H2,1H3
InChIKeyQMPKKTMFCCCQGQ-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.92
Rot. Bonds9

About ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate

ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 13076800) has the molecular formula C31H29O3P and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID13076800
Molecular FormulaC31H29O3P
Molecular Weight480.54 g/mol
Exact Mass480.19
IUPAC Nameethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCOC(=O)C(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29O3P/c1-2-34-31(33)30(29(32)24-23-25-15-7-3-8-16-25)35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22H,2,23-24H2,1H3
InChIKeyQMPKKTMFCCCQGQ-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.92
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

ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate
CID 101206665
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
ethyl 2-imino-4-phenylbutanoate
CID 89001230
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 142700211
ethyl 3-(furan-2-yl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanoate
CID 10863134
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate (CID 13076800) is ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate is CCOC(=O)C(C(=O)CCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is QMPKKTMFCCCQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29O3P/c1-2-34-31(33)30(29(32)24-23-25-15-7-3-8-16-25)35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22H,2,23-24H2,1H3.
What are the key properties of ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate?
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 480.54 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 13076800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).