4,4-bis(diethoxyphosphoryl)butylbenzene

C18H32O6P2 — CID 10150860

IUPAC4,4-bis(diethoxyphosphoryl)butylbenzene
SMILESCCOP(=O)(OCC)C(CCCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H32O6P2/c1-5-21-25(19,22-6-2)18(26(20,23-7-3)24-8-4)16-12-15-17-13-10-9-11-14-17/h9-11,13-14,18H,5-8,12,15-16H2,1-4H3
InChIKeyYDQDTNCOLCPTEX-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.87
Rot. Bonds14

About 4,4-bis(diethoxyphosphoryl)butylbenzene

4,4-bis(diethoxyphosphoryl)butylbenzene (PubChem CID 10150860) has the molecular formula C18H32O6P2 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)butylbenzene.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)butylbenzene
PubChem CID10150860
Molecular FormulaC18H32O6P2
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name4,4-bis(diethoxyphosphoryl)butylbenzene
SMILESCCOP(=O)(OCC)C(CCCc1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H32O6P2/c1-5-21-25(19,22-6-2)18(26(20,23-7-3)24-8-4)16-12-15-17-13-10-9-11-14-17/h9-11,13-14,18H,5-8,12,15-16H2,1-4H3
InChIKeyYDQDTNCOLCPTEX-UHFFFAOYSA-N
XLogP5.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,4-bis(diethoxyphosphoryl)butylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490
(1-diethoxyphosphoryl-3-phenylpropyl) diethyl phosphate
CID 10454120
ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
CID 91246186
2-diethoxyphosphorylethylbenzene
CID 3448525
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
2-[ethoxy(methyl)phosphoryl]ethylbenzene
CID 141455877
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
[(3R)-3-diethoxyphosphoryl-5-phenylpent-1-ynyl]-tri(propan-2-yl)silane
CID 166637256
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
(1R,2R)-2-diethoxyphosphoryl-1-phenyl-2-phenylmethoxyethanol
CID 102333800

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)butylbenzene?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)butylbenzene (CID 10150860) is 4,4-bis(diethoxyphosphoryl)butylbenzene.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)butylbenzene?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)butylbenzene is CCOP(=O)(OCC)C(CCCc1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)butylbenzene?
The InChIKey is YDQDTNCOLCPTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6P2/c1-5-21-25(19,22-6-2)18(26(20,23-7-3)24-8-4)16-12-15-17-13-10-9-11-14-17/h9-11,13-14,18H,5-8,12,15-16H2,1-4H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)butylbenzene?
4,4-bis(diethoxyphosphoryl)butylbenzene has a molecular weight of 406.40 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)butylbenzene is sourced from PubChem (CID 10150860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).