tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate

C42H63O10P — CID 141231281

IUPACtris[2,4-bis(4-hydroxybutyl)phenyl] phosphate
SMILESO=P(Oc1ccc(CCCCO)cc1CCCCO)(Oc1ccc(CCCCO)cc1CCCCO)Oc1ccc(CCCCO)cc1CCCCO
InChIInChI=1S/C42H63O10P/c43-25-7-1-13-34-19-22-40(37(31-34)16-4-10-28-46)50-53(49,51-41-23-20-35(14-2-8-26-44)32-38(41)17-5-11-29-47)52-42-24-21-36(15-3-9-27-45)33-39(42)18-6-12-30-48/h19-24,31-33,43-48H,1-18,25-30H2
InChIKeyOBRDGHKIGPWFLI-UHFFFAOYSA-N
MW758.93 g/mol
LogP7.22
Rot. Bonds30

About tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate

tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate (PubChem CID 141231281) has the molecular formula C42H63O10P and a molecular weight of 758.93 g/mol. Its IUPAC name is tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate.

Molecular Properties

Compound Nametris[2,4-bis(4-hydroxybutyl)phenyl] phosphate
PubChem CID141231281
Molecular FormulaC42H63O10P
Molecular Weight758.93 g/mol
Exact Mass758.42
IUPAC Nametris[2,4-bis(4-hydroxybutyl)phenyl] phosphate
SMILESO=P(Oc1ccc(CCCCO)cc1CCCCO)(Oc1ccc(CCCCO)cc1CCCCO)Oc1ccc(CCCCO)cc1CCCCO
InChIInChI=1S/C42H63O10P/c43-25-7-1-13-34-19-22-40(37(31-34)16-4-10-28-46)50-53(49,51-41-23-20-35(14-2-8-26-44)32-38(41)17-5-11-29-47)52-42-24-21-36(15-3-9-27-45)33-39(42)18-6-12-30-48/h19-24,31-33,43-48H,1-18,25-30H2
InChIKeyOBRDGHKIGPWFLI-UHFFFAOYSA-N
XLogP7.22
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 57.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tris[2,4-bis(4-hydroxybutyl)phenyl] 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

tris[2,4-bis(6-hydroxyhexyl)phenyl] phosphate
CID 141231282
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
3-[3-(2-carboxyethyl)-4-(5-hydroxypentoxy)phenyl]propanoic acid
CID 19921940
(2,4-didecylphenoxy)boronic acid
CID 157267410
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
3-(5-ethyl-2-methoxyphenyl)propan-1-ol
CID 94680036
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
CID 160796126
[2-amino-5-(4-hydroxybutyl)phenyl]methanesulfonamide
CID 143411877
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476

Frequently Asked Questions

What is the IUPAC name of tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate?
The IUPAC name of tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate (CID 141231281) is tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate.
What is the SMILES notation for tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate?
The canonical SMILES for tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate is O=P(Oc1ccc(CCCCO)cc1CCCCO)(Oc1ccc(CCCCO)cc1CCCCO)Oc1ccc(CCCCO)cc1CCCCO.
What is the InChIKey of tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate?
The InChIKey is OBRDGHKIGPWFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63O10P/c43-25-7-1-13-34-19-22-40(37(31-34)16-4-10-28-46)50-53(49,51-41-23-20-35(14-2-8-26-44)32-38(41)17-5-11-29-47)52-42-24-21-36(15-3-9-27-45)33-39(42)18-6-12-30-48/h19-24,31-33,43-48H,1-18,25-30H2.
What are the key properties of tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate?
tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate has a molecular weight of 758.93 g/mol, XLogP of 7.22, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,4-bis(4-hydroxybutyl)phenyl] phosphate is sourced from PubChem (CID 141231281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).