1,3-diphenylpropan-2-yl diphenyl phosphate

C27H25O4P — CID 45103115

IUPAC1,3-diphenylpropan-2-yl diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H25O4P/c28-32(29-25-17-9-3-10-18-25,30-26-19-11-4-12-20-26)31-27(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20,27H,21-22H2
InChIKeyXOMBPUSJNGQNJD-UHFFFAOYSA-N
MW444.47 g/mol
LogP7.12
Rot. Bonds10

About 1,3-diphenylpropan-2-yl diphenyl phosphate

1,3-diphenylpropan-2-yl diphenyl phosphate (PubChem CID 45103115) has the molecular formula C27H25O4P and a molecular weight of 444.47 g/mol. Its IUPAC name is 1,3-diphenylpropan-2-yl diphenyl phosphate.

Molecular Properties

Compound Name1,3-diphenylpropan-2-yl diphenyl phosphate
PubChem CID45103115
Molecular FormulaC27H25O4P
Molecular Weight444.47 g/mol
Exact Mass444.15
IUPAC Name1,3-diphenylpropan-2-yl diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H25O4P/c28-32(29-25-17-9-3-10-18-25,30-26-19-11-4-12-20-26)31-27(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20,27H,21-22H2
InChIKeyXOMBPUSJNGQNJD-UHFFFAOYSA-N
XLogP7.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpropan-2-yl diphenyl phosphate?
The IUPAC name of 1,3-diphenylpropan-2-yl diphenyl phosphate (CID 45103115) is 1,3-diphenylpropan-2-yl diphenyl phosphate.
What is the SMILES notation for 1,3-diphenylpropan-2-yl diphenyl phosphate?
The canonical SMILES for 1,3-diphenylpropan-2-yl diphenyl phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)OC(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,3-diphenylpropan-2-yl diphenyl phosphate?
The InChIKey is XOMBPUSJNGQNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25O4P/c28-32(29-25-17-9-3-10-18-25,30-26-19-11-4-12-20-26)31-27(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20,27H,21-22H2.
What are the key properties of 1,3-diphenylpropan-2-yl diphenyl phosphate?
1,3-diphenylpropan-2-yl diphenyl phosphate has a molecular weight of 444.47 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpropan-2-yl diphenyl phosphate is sourced from PubChem (CID 45103115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).