[3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate

C26H32O8P2 — CID 21263253

IUPAC[3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate
SMILESCCc1cccc(OP(=O)(O)Oc2cccc(OP(=O)(O)Oc3cccc(CC)c3CC)c2)c1CC
InChIInChI=1S/C26H32O8P2/c1-5-19-12-9-16-25(23(19)7-3)33-35(27,28)31-21-14-11-15-22(18-21)32-36(29,30)34-26-17-10-13-20(6-2)24(26)8-4/h9-18H,5-8H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyJUQPDFXMHNGSGM-UHFFFAOYSA-N
MW534.48 g/mol
LogP7.05
Rot. Bonds12

About [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate

[3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate (PubChem CID 21263253) has the molecular formula C26H32O8P2 and a molecular weight of 534.48 g/mol. Its IUPAC name is [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate
PubChem CID21263253
Molecular FormulaC26H32O8P2
Molecular Weight534.48 g/mol
Exact Mass534.16
IUPAC Name[3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate
SMILESCCc1cccc(OP(=O)(O)Oc2cccc(OP(=O)(O)Oc3cccc(CC)c3CC)c2)c1CC
InChIInChI=1S/C26H32O8P2/c1-5-19-12-9-16-25(23(19)7-3)33-35(27,28)31-21-14-11-15-22(18-21)32-36(29,30)34-26-17-10-13-20(6-2)24(26)8-4/h9-18H,5-8H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyJUQPDFXMHNGSGM-UHFFFAOYSA-N
XLogP7.05
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,3-diethylphenyl) prop-1-enyl hydrogen phosphate
CID 160609336
3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid
CID 56628902
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
ethoxy (3-methylphenyl) hydrogen phosphate
CID 172816052
(2,3-diethylphenoxy)-hydroxy-oxophosphanium
CID 66957661
(2,3-diethylphenyl)methyl-ethoxyphosphinic acid
CID 118483625
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2,3-diethylphenyl) cyanate
CID 141200893
CID 151898438
CID 151898438
(3-phosphonooxyphenyl) propanoate
CID 174701500
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate?
The IUPAC name of [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate (CID 21263253) is [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate.
What is the SMILES notation for [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate?
The canonical SMILES for [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate is CCc1cccc(OP(=O)(O)Oc2cccc(OP(=O)(O)Oc3cccc(CC)c3CC)c2)c1CC.
What is the InChIKey of [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate?
The InChIKey is JUQPDFXMHNGSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8P2/c1-5-19-12-9-16-25(23(19)7-3)33-35(27,28)31-21-14-11-15-22(18-21)32-36(29,30)34-26-17-10-13-20(6-2)24(26)8-4/h9-18H,5-8H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate?
[3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate has a molecular weight of 534.48 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]oxyphenyl] (2,3-diethylphenyl) hydrogen phosphate is sourced from PubChem (CID 21263253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).