ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate

C32H30FO4P — CID 16743260

IUPACethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)Oc1ccc(F)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30FO4P/c1-4-36-31(35)29(30(34)32(2,3)37-25-22-20-24(33)21-23-25)38(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-23H,4H2,1-3H3
InChIKeyGZUMWKCXVQYDMR-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.28
Rot. Bonds9

About ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate

ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 16743260) has the molecular formula C32H30FO4P and a molecular weight of 528.56 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID16743260
Molecular FormulaC32H30FO4P
Molecular Weight528.56 g/mol
Exact Mass528.19
IUPAC Nameethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCOC(=O)C(C(=O)C(C)(C)Oc1ccc(F)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30FO4P/c1-4-36-31(35)29(30(34)32(2,3)37-25-22-20-24(33)21-23-25)38(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-23H,4H2,1-3H3
InChIKeyGZUMWKCXVQYDMR-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
2-(4-fluorophenoxy)-2-methylpropanehydrazide
CID 43236623
3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 70876323
N-benzyl-N-cyclopropyl-2-(4-fluorophenoxy)-2-methylpropanamide
CID 78845257
[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67857363
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
N-ethyl-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 86927380
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 73356841
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate (CID 16743260) is ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate is CCOC(=O)C(C(=O)C(C)(C)Oc1ccc(F)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is GZUMWKCXVQYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FO4P/c1-4-36-31(35)29(30(34)32(2,3)37-25-22-20-24(33)21-23-25)38(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-23H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate?
ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 528.56 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenoxy)-4-methyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 16743260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).