benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate

C29H25O3P — CID 101206665

IUPACbenzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate
SMILESC=C(O)C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25O3P/c1-23(30)28(29(31)32-22-24-14-6-2-7-15-24)33(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,30H,1,22H2
InChIKeyPQZFGVFYHLIULJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.97
Rot. Bonds7

About benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate

benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate (PubChem CID 101206665) has the molecular formula C29H25O3P and a molecular weight of 452.49 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate
PubChem CID101206665
Molecular FormulaC29H25O3P
Molecular Weight452.49 g/mol
Exact Mass452.15
IUPAC Namebenzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate
SMILESC=C(O)C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25O3P/c1-23(30)28(29(31)32-22-24-14-6-2-7-15-24)33(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,30H,1,22H2
InChIKeyPQZFGVFYHLIULJ-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
benzyl 2-isocyanatoprop-2-enoate
CID 14008166
benzyl 2-triethylsilylprop-2-enoate
CID 139634273
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
2-phenylmethoxyprop-2-enoic acid
CID 14954752
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl phenylmethoxycarbonyl carbonate
CID 3649378

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate?
The IUPAC name of benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate (CID 101206665) is benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate.
What is the SMILES notation for benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate?
The canonical SMILES for benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate is C=C(O)C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate?
The InChIKey is PQZFGVFYHLIULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25O3P/c1-23(30)28(29(31)32-22-24-14-6-2-7-15-24)33(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,30H,1,22H2.
What are the key properties of benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate?
benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate has a molecular weight of 452.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate is sourced from PubChem (CID 101206665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).