2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine

C19H28N2O5P2 — CID 88887046

IUPAC2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine
SMILESCCOP(C)(=O)Cc1ccc(-c2ccc(CP(=O)(OCC)OCC)cn2)nc1
InChIInChI=1S/C19H28N2O5P2/c1-5-24-27(4,22)14-16-8-10-18(20-12-16)19-11-9-17(13-21-19)15-28(23,25-6-2)26-7-3/h8-13H,5-7,14-15H2,1-4H3
InChIKeyLZFBGSMSZOQPBQ-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.35
Rot. Bonds11

About 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine

2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine (PubChem CID 88887046) has the molecular formula C19H28N2O5P2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine.

Molecular Properties

Compound Name2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine
PubChem CID88887046
Molecular FormulaC19H28N2O5P2
Molecular Weight426.39 g/mol
Exact Mass426.15
IUPAC Name2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine
SMILESCCOP(C)(=O)Cc1ccc(-c2ccc(CP(=O)(OCC)OCC)cn2)nc1
InChIInChI=1S/C19H28N2O5P2/c1-5-24-27(4,22)14-16-8-10-18(20-12-16)19-11-9-17(13-21-19)15-28(23,25-6-2)26-7-3/h8-13H,5-7,14-15H2,1-4H3
InChIKeyLZFBGSMSZOQPBQ-UHFFFAOYSA-N
XLogP5.35
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine?
The IUPAC name of 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine (CID 88887046) is 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine.
What is the SMILES notation for 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine?
The canonical SMILES for 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine is CCOP(C)(=O)Cc1ccc(-c2ccc(CP(=O)(OCC)OCC)cn2)nc1.
What is the InChIKey of 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine?
The InChIKey is LZFBGSMSZOQPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5P2/c1-5-24-27(4,22)14-16-8-10-18(20-12-16)19-11-9-17(13-21-19)15-28(23,25-6-2)26-7-3/h8-13H,5-7,14-15H2,1-4H3.
What are the key properties of 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine?
2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine has a molecular weight of 426.39 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine is sourced from PubChem (CID 88887046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).