[1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate

C16H27ClO7P2 — CID 10048238

IUPAC[1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate
SMILESCCOP(=O)(CC(OP(=O)(OCC)OCC)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C16H27ClO7P2/c1-5-20-25(18,21-6-2)13-16(14-9-11-15(17)12-10-14)24-26(19,22-7-3)23-8-4/h9-12,16H,5-8,13H2,1-4H3
InChIKeyAZXKYEQEYNDERQ-UHFFFAOYSA-N
MW428.79 g/mol
LogP5.84
Rot. Bonds13

About [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate

[1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate (PubChem CID 10048238) has the molecular formula C16H27ClO7P2 and a molecular weight of 428.79 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate
PubChem CID10048238
Molecular FormulaC16H27ClO7P2
Molecular Weight428.79 g/mol
Exact Mass428.09
IUPAC Name[1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate
SMILESCCOP(=O)(CC(OP(=O)(OCC)OCC)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C16H27ClO7P2/c1-5-20-25(18,21-6-2)13-16(14-9-11-15(17)12-10-14)24-26(19,22-7-3)23-8-4/h9-12,16H,5-8,13H2,1-4H3
InChIKeyAZXKYEQEYNDERQ-UHFFFAOYSA-N
XLogP5.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate 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-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
CID 101458057
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
CID 23420723
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
[(1S)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethyl] benzoate
CID 57380249
1-chloro-4-[(4-chlorophenyl)-ethoxyphosphoryl]benzene
CID 23280250
1-[(2R)-1-diethoxyphosphorylpropan-2-yl]-4-fluorobenzene
CID 102523077
1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene
CID 85401894
2-diethoxyphosphoryl-1-(4-fluorophenyl)ethanamine
CID 12749368
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate?
The IUPAC name of [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate (CID 10048238) is [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate?
The canonical SMILES for [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate is CCOP(=O)(CC(OP(=O)(OCC)OCC)c1ccc(Cl)cc1)OCC.
What is the InChIKey of [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate?
The InChIKey is AZXKYEQEYNDERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClO7P2/c1-5-20-25(18,21-6-2)13-16(14-9-11-15(17)12-10-14)24-26(19,22-7-3)23-8-4/h9-12,16H,5-8,13H2,1-4H3.
What are the key properties of [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate?
[1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate has a molecular weight of 428.79 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate is sourced from PubChem (CID 10048238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).