3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate

C24H28O9P2 — CID 175686297

IUPAC3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
SMILESO=P(O)(OCCCOCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H28O9P2/c25-34(26,31-22-12-4-1-5-13-22)29-20-10-18-28-19-11-21-30-35(27,32-23-14-6-2-7-15-23)33-24-16-8-3-9-17-24/h1-9,12-17H,10-11,18-21H2,(H,25,26)
InChIKeyYRCRBHKTOHTGQB-UHFFFAOYSA-N
MW522.43 g/mol
LogP6.26
Rot. Bonds16

About 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate

3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate (PubChem CID 175686297) has the molecular formula C24H28O9P2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate.

Molecular Properties

Compound Name3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
PubChem CID175686297
Molecular FormulaC24H28O9P2
Molecular Weight522.43 g/mol
Exact Mass522.12
IUPAC Name3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate
SMILESO=P(O)(OCCCOCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C24H28O9P2/c25-34(26,31-22-12-4-1-5-13-22)29-20-10-18-28-19-11-21-30-35(27,32-23-14-6-2-7-15-23)33-24-16-8-3-9-17-24/h1-9,12-17H,10-11,18-21H2,(H,25,26)
InChIKeyYRCRBHKTOHTGQB-UHFFFAOYSA-N
XLogP6.26
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Triphenyl Phosphate
CID 8289
Triphenyl phosphite
CID 7540
Phosphoric acid, diphenyl ester
CID 13282
Methyl diphenyl phosphate
CID 8291
O,O,O-Triphenyl phosphorothioate
CID 69011
Diphenyl octyl phosphate
CID 8290
Diphenyl P-phenylphosphonate
CID 76448
Butyl diphenyl phosphate
CID 17682
Diphenyl pentaerythritol diphosphite
CID 67245
Cyclohexyl diphenyl phosphate
CID 3034145
Phenyl P,P-diphenylphosphinate
CID 15566
Phosphoric acid, diphenyl tetradecyl ester
CID 86430

Frequently Asked Questions

What is the IUPAC name of 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate?
The IUPAC name of 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate (CID 175686297) is 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate.
What is the SMILES notation for 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate?
The canonical SMILES for 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate is O=P(O)(OCCCOCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate?
The InChIKey is YRCRBHKTOHTGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O9P2/c25-34(26,31-22-12-4-1-5-13-22)29-20-10-18-28-19-11-21-30-35(27,32-23-14-6-2-7-15-23)33-24-16-8-3-9-17-24/h1-9,12-17H,10-11,18-21H2,(H,25,26).
What are the key properties of 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate?
3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate has a molecular weight of 522.43 g/mol, XLogP of 6.26, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[hydroxy(phenoxy)phosphoryl]oxypropoxy]propyl diphenyl phosphate is sourced from PubChem (CID 175686297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).