dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

C32H31O5P — CID 132560914

IUPACdimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)c1c(C)ccc(O)c1C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31O5P/c1-22-20-21-27(33)23(2)28(22)29(31(34)36-3)30(32(35)37-4)38(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-21,29,33H,1-4H3
InChIKeyWMBNURXZXTYILL-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.61
Rot. Bonds7

About dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate

dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 132560914) has the molecular formula C32H31O5P and a molecular weight of 526.57 g/mol. Its IUPAC name is dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID132560914
Molecular FormulaC32H31O5P
Molecular Weight526.57 g/mol
Exact Mass526.19
IUPAC Namedimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCOC(=O)C(C(C(=O)OC)c1c(C)ccc(O)c1C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31O5P/c1-22-20-21-27(33)23(2)28(22)29(31(34)36-3)30(32(35)37-4)38(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-21,29,33H,1-4H3
InChIKeyWMBNURXZXTYILL-UHFFFAOYSA-N
XLogP4.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2E)-2-(2-methoxy-2-oxoethylidene)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 139229199
dimethyl 2-(triphenyl-λ5-phosphanylidene)propanedioate
CID 139060105
methyl (3R,4S)-3-methyl-4-nitro-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 98518869
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
dimethyl 2-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-3-(triphenyl-lambda5-phosphanylidene)butanedioate
CID 12996557
dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11606938
methyl 3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 44721250
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
dimethyl 2-[benzoyl(naphthalen-1-yl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11204537
methyl 2-(triphenyl-λ5-phosphanylidene)butanoate
CID 12696810
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 132560914) is dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is COC(=O)C(C(C(=O)OC)c1c(C)ccc(O)c1C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is WMBNURXZXTYILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31O5P/c1-22-20-21-27(33)23(2)28(22)29(31(34)36-3)30(32(35)37-4)38(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-21,29,33H,1-4H3.
What are the key properties of dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate?
dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 526.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-hydroxy-2,6-dimethylphenyl)-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 132560914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).