4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol

C20H28O7P2 — CID 155789701

IUPAC4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol
SMILESCOP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(-c2ccc(O)cc2)c1)OC
InChIInChI=1S/C20H28O7P2/c1-24-28(22,25-2)11-9-16-13-17(10-12-29(23,26-3)27-4)15-19(14-16)18-5-7-20(21)8-6-18/h5-8,13-15,21H,9-12H2,1-4H3
InChIKeyJSWFMMOSQCAOAA-UHFFFAOYSA-N
MW442.39 g/mol
LogP5.12
Rot. Bonds11

About 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol

4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol (PubChem CID 155789701) has the molecular formula C20H28O7P2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol.

Molecular Properties

Compound Name4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol
PubChem CID155789701
Molecular FormulaC20H28O7P2
Molecular Weight442.39 g/mol
Exact Mass442.13
IUPAC Name4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol
SMILESCOP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(-c2ccc(O)cc2)c1)OC
InChIInChI=1S/C20H28O7P2/c1-24-28(22,25-2)11-9-16-13-17(10-12-29(23,26-3)27-4)15-19(14-16)18-5-7-20(21)8-6-18/h5-8,13-15,21H,9-12H2,1-4H3
InChIKeyJSWFMMOSQCAOAA-UHFFFAOYSA-N
XLogP5.12
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol?
The IUPAC name of 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol (CID 155789701) is 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol.
What is the SMILES notation for 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol?
The canonical SMILES for 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol is COP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(-c2ccc(O)cc2)c1)OC.
What is the InChIKey of 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol?
The InChIKey is JSWFMMOSQCAOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7P2/c1-24-28(22,25-2)11-9-16-13-17(10-12-29(23,26-3)27-4)15-19(14-16)18-5-7-20(21)8-6-18/h5-8,13-15,21H,9-12H2,1-4H3.
What are the key properties of 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol?
4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol has a molecular weight of 442.39 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]phenol is sourced from PubChem (CID 155789701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).