3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione

C29H25NO8P2 — CID 164746065

IUPAC3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(P(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)N1CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H25NO8P2/c31-28-21-27(40(34,37-25-17-9-3-10-18-25)38-26-19-11-4-12-20-26)29(32)30(28)22-39(33,35-23-13-5-1-6-14-23)36-24-15-7-2-8-16-24/h1-20,27H,21-22H2
InChIKeyXQXNWEXSEGCGJG-UHFFFAOYSA-N
MW577.47 g/mol
LogP6.77
Rot. Bonds11

About 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione

3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione (PubChem CID 164746065) has the molecular formula C29H25NO8P2 and a molecular weight of 577.47 g/mol. Its IUPAC name is 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione
PubChem CID164746065
Molecular FormulaC29H25NO8P2
Molecular Weight577.47 g/mol
Exact Mass577.11
IUPAC Name3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(P(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)N1CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C29H25NO8P2/c31-28-21-27(40(34,37-25-17-9-3-10-18-25)38-26-19-11-4-12-20-26)29(32)30(28)22-39(33,35-23-13-5-1-6-14-23)36-24-15-7-2-8-16-24/h1-20,27H,21-22H2
InChIKeyXQXNWEXSEGCGJG-UHFFFAOYSA-N
XLogP6.77
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione (CID 164746065) is 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione is O=C1CC(P(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)N1CP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione?
The InChIKey is XQXNWEXSEGCGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO8P2/c31-28-21-27(40(34,37-25-17-9-3-10-18-25)38-26-19-11-4-12-20-26)29(32)30(28)22-39(33,35-23-13-5-1-6-14-23)36-24-15-7-2-8-16-24/h1-20,27H,21-22H2.
What are the key properties of 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione?
3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione has a molecular weight of 577.47 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 164746065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).