1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene

C22H32O6P2 — CID 635132

IUPAC1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene
SMILESCCOP(=O)(Cc1ccc(-c2ccc(CP(=O)(OCC)OCC)cc2)cc1)OCC
InChIInChI=1S/C22H32O6P2/c1-5-25-29(23,26-6-2)17-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-30(24,27-7-3)28-8-4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyDRCOGQJUVZRNSQ-UHFFFAOYSA-N
MW454.44 g/mol
LogP6.89
Rot. Bonds13

About 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene

1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene (PubChem CID 635132) has the molecular formula C22H32O6P2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene
PubChem CID635132
Molecular FormulaC22H32O6P2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene
SMILESCCOP(=O)(Cc1ccc(-c2ccc(CP(=O)(OCC)OCC)cc2)cc1)OCC
InChIInChI=1S/C22H32O6P2/c1-5-25-29(23,26-6-2)17-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-30(24,27-7-3)28-8-4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyDRCOGQJUVZRNSQ-UHFFFAOYSA-N
XLogP6.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene 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 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene (CID 635132) is 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene is CCOP(=O)(Cc1ccc(-c2ccc(CP(=O)(OCC)OCC)cc2)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene?
The InChIKey is DRCOGQJUVZRNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6P2/c1-5-25-29(23,26-6-2)17-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-30(24,27-7-3)28-8-4/h9-16H,5-8,17-18H2,1-4H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene?
1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene has a molecular weight of 454.44 g/mol, XLogP of 6.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-[4-(diethoxyphosphorylmethyl)phenyl]benzene is sourced from PubChem (CID 635132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).