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

C28H24NO3P — CID 11751380

IUPACmethyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24NO3P/c1-32-28(31)25-19-11-12-20-26(25)29-27(30)21-33(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21H,1H3,(H,29,30)
InChIKeyOHNYJCFPIHWEBU-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.21
Rot. Bonds6

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

methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate (PubChem CID 11751380) has the molecular formula C28H24NO3P and a molecular weight of 453.48 g/mol. Its IUPAC name is methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate
PubChem CID11751380
Molecular FormulaC28H24NO3P
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Namemethyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24NO3P/c1-32-28(31)25-19-11-12-20-26(25)29-27(30)21-33(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21H,1H3,(H,29,30)
InChIKeyOHNYJCFPIHWEBU-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate (CID 11751380) is methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate?
The InChIKey is OHNYJCFPIHWEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NO3P/c1-32-28(31)25-19-11-12-20-26(25)29-27(30)21-33(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21H,1H3,(H,29,30).
What are the key properties of methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate?
methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate has a molecular weight of 453.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(triphenyl-λ5-phosphanylidene)acetyl]amino]benzoate is sourced from PubChem (CID 11751380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).