methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate

C28H23O3P — CID 50901671

IUPACmethyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H23O3P/c1-31-28(30)23-13-11-12-22(20-23)27(29)21-32(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21H,1H3
InChIKeyQWEDXJNRDMVJID-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.45
Rot. Bonds6

About methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate

methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate (PubChem CID 50901671) has the molecular formula C28H23O3P and a molecular weight of 438.46 g/mol. Its IUPAC name is methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate
PubChem CID50901671
Molecular FormulaC28H23O3P
Molecular Weight438.46 g/mol
Exact Mass438.14
IUPAC Namemethyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H23O3P/c1-31-28(30)23-13-11-12-22(20-23)27(29)21-32(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21H,1H3
InChIKeyQWEDXJNRDMVJID-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxyphenyl)phenyl]-2-(triphenyl-lambda5-phosphanylidene)ethanone
CID 11027319
CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
methyl 3-dimethylphosphorylbenzoate
CID 141300673
methyl 3-acetylbenzoate
CID 15094405
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate?
The IUPAC name of methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate (CID 50901671) is methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate.
What is the SMILES notation for methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate?
The canonical SMILES for methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate is COC(=O)c1cccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate?
The InChIKey is QWEDXJNRDMVJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23O3P/c1-31-28(30)23-13-11-12-22(20-23)27(29)21-32(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21H,1H3.
What are the key properties of methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate?
methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate has a molecular weight of 438.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(triphenyl-λ5-phosphanylidene)acetyl]benzoate is sourced from PubChem (CID 50901671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).