2,2-bis(diethoxyphosphoryl)ethylbenzene

C16H28O6P2 — CID 10150458

IUPAC2,2-bis(diethoxyphosphoryl)ethylbenzene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)16(14-15-12-10-9-11-13-15)24(18,21-7-3)22-8-4/h9-13,16H,5-8,14H2,1-4H3
InChIKeyMPSICOFKRMYJIJ-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.09
Rot. Bonds12

About 2,2-bis(diethoxyphosphoryl)ethylbenzene

2,2-bis(diethoxyphosphoryl)ethylbenzene (PubChem CID 10150458) has the molecular formula C16H28O6P2 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2,2-bis(diethoxyphosphoryl)ethylbenzene.

Molecular Properties

Compound Name2,2-bis(diethoxyphosphoryl)ethylbenzene
PubChem CID10150458
Molecular FormulaC16H28O6P2
Molecular Weight378.34 g/mol
Exact Mass378.14
IUPAC Name2,2-bis(diethoxyphosphoryl)ethylbenzene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)16(14-15-12-10-9-11-13-15)24(18,21-7-3)22-8-4/h9-13,16H,5-8,14H2,1-4H3
InChIKeyMPSICOFKRMYJIJ-UHFFFAOYSA-N
XLogP5.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-bis(diethoxyphosphoryl)ethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(diethoxyphosphoryl)ethylbenzene?
The IUPAC name of 2,2-bis(diethoxyphosphoryl)ethylbenzene (CID 10150458) is 2,2-bis(diethoxyphosphoryl)ethylbenzene.
What is the SMILES notation for 2,2-bis(diethoxyphosphoryl)ethylbenzene?
The canonical SMILES for 2,2-bis(diethoxyphosphoryl)ethylbenzene is CCOP(=O)(OCC)C(Cc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 2,2-bis(diethoxyphosphoryl)ethylbenzene?
The InChIKey is MPSICOFKRMYJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6P2/c1-5-19-23(17,20-6-2)16(14-15-12-10-9-11-13-15)24(18,21-7-3)22-8-4/h9-13,16H,5-8,14H2,1-4H3.
What are the key properties of 2,2-bis(diethoxyphosphoryl)ethylbenzene?
2,2-bis(diethoxyphosphoryl)ethylbenzene has a molecular weight of 378.34 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(diethoxyphosphoryl)ethylbenzene is sourced from PubChem (CID 10150458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).