1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane

C23H45O8P3 — CID 142864650

IUPAC1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane
SMILESCCC.CCOP(C)(=O)Cc1cc(CP(=O)(OCC)OCC)cc(CP(=O)(OCC)OCC)c1
InChIInChI=1S/C20H37O8P3.C3H8/c1-7-24-29(6,21)15-18-12-19(16-30(22,25-8-2)26-9-3)14-20(13-18)17-31(23,27-10-4)28-11-5;1-3-2/h12-14H,7-11,15-17H2,1-6H3;3H2,1-2H3
InChIKeyLCCYJIJHHLWYFW-UHFFFAOYSA-N
MW542.53 g/mol
LogP8.08
Rot. Bonds16

About 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane

1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane (PubChem CID 142864650) has the molecular formula C23H45O8P3 and a molecular weight of 542.53 g/mol. Its IUPAC name is 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane.

Molecular Properties

Compound Name1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane
PubChem CID142864650
Molecular FormulaC23H45O8P3
Molecular Weight542.53 g/mol
Exact Mass542.23
IUPAC Name1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane
SMILESCCC.CCOP(C)(=O)Cc1cc(CP(=O)(OCC)OCC)cc(CP(=O)(OCC)OCC)c1
InChIInChI=1S/C20H37O8P3.C3H8/c1-7-24-29(6,21)15-18-12-19(16-30(22,25-8-2)26-9-3)14-20(13-18)17-31(23,27-10-4)28-11-5;1-3-2/h12-14H,7-11,15-17H2,1-6H3;3H2,1-2H3
InChIKeyLCCYJIJHHLWYFW-UHFFFAOYSA-N
XLogP8.08
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane?
The IUPAC name of 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane (CID 142864650) is 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane.
What is the SMILES notation for 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane?
The canonical SMILES for 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane is CCC.CCOP(C)(=O)Cc1cc(CP(=O)(OCC)OCC)cc(CP(=O)(OCC)OCC)c1.
What is the InChIKey of 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane?
The InChIKey is LCCYJIJHHLWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37O8P3.C3H8/c1-7-24-29(6,21)15-18-12-19(16-30(22,25-8-2)26-9-3)14-20(13-18)17-31(23,27-10-4)28-11-5;1-3-2/h12-14H,7-11,15-17H2,1-6H3;3H2,1-2H3.
What are the key properties of 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane?
1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane has a molecular weight of 542.53 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane is sourced from PubChem (CID 142864650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).