1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine

C25H28NO2P — CID 138377299

IUPAC1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine
SMILESO=P(Cc1ccc(OCCN2CCCC2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28NO2P/c27-29(24-9-3-1-4-10-24,25-11-5-2-6-12-25)21-22-13-15-23(16-14-22)28-20-19-26-17-7-8-18-26/h1-6,9-16H,7-8,17-21H2
InChIKeyRJXBHBGXWZWEMD-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.68
Rot. Bonds8

About 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine

1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine (PubChem CID 138377299) has the molecular formula C25H28NO2P and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine
PubChem CID138377299
Molecular FormulaC25H28NO2P
Molecular Weight405.48 g/mol
Exact Mass405.19
IUPAC Name1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine
SMILESO=P(Cc1ccc(OCCN2CCCC2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28NO2P/c27-29(24-9-3-1-4-10-24,25-11-5-2-6-12-25)21-22-13-15-23(16-14-22)28-20-19-26-17-7-8-18-26/h1-6,9-16H,7-8,17-21H2
InChIKeyRJXBHBGXWZWEMD-UHFFFAOYSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
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 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine (CID 138377299) is 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine is O=P(Cc1ccc(OCCN2CCCC2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine?
The InChIKey is RJXBHBGXWZWEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO2P/c27-29(24-9-3-1-4-10-24,25-11-5-2-6-12-25)21-22-13-15-23(16-14-22)28-20-19-26-17-7-8-18-26/h1-6,9-16H,7-8,17-21H2.
What are the key properties of 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine?
1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine has a molecular weight of 405.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 138377299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).