[(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate

C25H25O3P — CID 25267228

IUPAC[(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate
SMILESC=CC[C@H](COC(=O)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O3P/c1-2-12-21(19-28-25(26)22-13-6-3-7-14-22)20-29(27,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h2-11,13-18,21H,1,12,19-20H2/t21-/m1/s1
InChIKeyQWASZRKFHSPJHB-OAQYLSRUSA-N
MW404.45 g/mol
LogP5.05
Rot. Bonds9

About [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate

[(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate (PubChem CID 25267228) has the molecular formula C25H25O3P and a molecular weight of 404.45 g/mol. Its IUPAC name is [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate
PubChem CID25267228
Molecular FormulaC25H25O3P
Molecular Weight404.45 g/mol
Exact Mass404.15
IUPAC Name[(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate
SMILESC=CC[C@H](COC(=O)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O3P/c1-2-12-21(19-28-25(26)22-13-6-3-7-14-22)20-29(27,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h2-11,13-18,21H,1,12,19-20H2/t21-/m1/s1
InChIKeyQWASZRKFHSPJHB-OAQYLSRUSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(2R)-2-(methoxymethoxy)pent-4-enyl] benzoate
CID 121004547
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
[benzoyloxymethoxy(prop-2-enyl)phosphoryl]oxymethyl benzoate
CID 171770996
[2-(2-ethenylphenyl)-2-hydroxyethyl] benzoate
CID 155680336
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
formic acid;prop-2-enyl benzoate
CID 174813743
[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate
CID 22294512
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate?
The IUPAC name of [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate (CID 25267228) is [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate.
What is the SMILES notation for [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate?
The canonical SMILES for [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate is C=CC[C@H](COC(=O)c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate?
The InChIKey is QWASZRKFHSPJHB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25O3P/c1-2-12-21(19-28-25(26)22-13-6-3-7-14-22)20-29(27,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h2-11,13-18,21H,1,12,19-20H2/t21-/m1/s1.
What are the key properties of [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate?
[(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate has a molecular weight of 404.45 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate is sourced from PubChem (CID 25267228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).