methyl 2-(triphenyl-λ5-phosphanylidene)butanoate

C23H23O2P — CID 12696810

IUPACmethyl 2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCC(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23O2P/c1-3-22(23(24)25-2)26(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3
InChIKeyPTEZLIBVFKEZCS-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-(triphenyl-λ5-phosphanylidene)butanoate

methyl 2-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 12696810) has the molecular formula C23H23O2P and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

Compound Namemethyl 2-(triphenyl-λ5-phosphanylidene)butanoate
PubChem CID12696810
Molecular FormulaC23H23O2P
Molecular Weight362.41 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCC(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23O2P/c1-3-22(23(24)25-2)26(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3
InChIKeyPTEZLIBVFKEZCS-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
1-[2-oxo-3-(triphenyl-lambda5-phosphanylidene)pentoxy]-3-(triphenyl-lambda5-phosphanylidene)pentan-2-one
CID 10941545
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 15014407
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
methyl 2-phenylselanyl-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10874621
methyl 4,4,4-trichloro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 3646271
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 10097777
dimethyl (2E)-2-(diethoxyphosphorylmethylimino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 23229056

Frequently Asked Questions

What is the IUPAC name of methyl 2-(triphenyl-λ5-phosphanylidene)butanoate?
The IUPAC name of methyl 2-(triphenyl-λ5-phosphanylidene)butanoate (CID 12696810) is methyl 2-(triphenyl-λ5-phosphanylidene)butanoate.
What is the SMILES notation for methyl 2-(triphenyl-λ5-phosphanylidene)butanoate?
The canonical SMILES for methyl 2-(triphenyl-λ5-phosphanylidene)butanoate is CCC(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(triphenyl-λ5-phosphanylidene)butanoate?
The InChIKey is PTEZLIBVFKEZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O2P/c1-3-22(23(24)25-2)26(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,3H2,1-2H3.
What are the key properties of methyl 2-(triphenyl-λ5-phosphanylidene)butanoate?
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 362.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 12696810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).