ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate

C33H28F3O4P — CID 15019346

IUPACethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C(/C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H28F3O4P/c1-3-40-31(37)28-22-14-13-15-24(28)23-29(33(34,35)36)30(32(38)39-2)41(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h4-23H,3H2,1-2H3/b29-23-
InChIKeyWKPVASVYBRYWSD-FAJYDZGRSA-N
MW576.55 g/mol
LogP6.15
Rot. Bonds8

About ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate

ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate (PubChem CID 15019346) has the molecular formula C33H28F3O4P and a molecular weight of 576.55 g/mol. Its IUPAC name is ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate
PubChem CID15019346
Molecular FormulaC33H28F3O4P
Molecular Weight576.55 g/mol
Exact Mass576.17
IUPAC Nameethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate
SMILESCCOC(=O)c1ccccc1/C=C(/C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H28F3O4P/c1-3-40-31(37)28-22-14-13-15-24(28)23-29(33(34,35)36)30(32(38)39-2)41(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h4-23H,3H2,1-2H3/b29-23-
InChIKeyWKPVASVYBRYWSD-FAJYDZGRSA-N
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,2-difluoroethenyl)benzoate
CID 121364500
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
CID 54475293
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
CID 134116924
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid
CID 68790124
ethyl 2-[(1Z)-2,6,10-trimethylundeca-1,5,9-trienyl]benzoate
CID 154133238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate?
The IUPAC name of ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate (CID 15019346) is ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate.
What is the SMILES notation for ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate?
The canonical SMILES for ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate is CCOC(=O)c1ccccc1/C=C(/C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate?
The InChIKey is WKPVASVYBRYWSD-FAJYDZGRSA-N. The full InChI is InChI=1S/C33H28F3O4P/c1-3-40-31(37)28-22-14-13-15-24(28)23-29(33(34,35)36)30(32(38)39-2)41(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h4-23H,3H2,1-2H3/b29-23-.
What are the key properties of ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate?
ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate has a molecular weight of 576.55 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-4-methoxy-4-oxo-2-(trifluoromethyl)-3-(triphenyl-lambda5-phosphanylidene)but-1-enyl]benzoate is sourced from PubChem (CID 15019346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).