1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol

C39H34O5P2 — CID 19575506

IUPAC1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccccc1OCC(O)COc1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34O5P2/c40-31(29-43-36-25-13-15-27-38(36)45(41,32-17-5-1-6-18-32)33-19-7-2-8-20-33)30-44-37-26-14-16-28-39(37)46(42,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-28,31,40H,29-30H2
InChIKeyQQDYMXUGKDHIHD-UHFFFAOYSA-N
MW644.64 g/mol
LogP5.78
Rot. Bonds12

About 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol

1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol (PubChem CID 19575506) has the molecular formula C39H34O5P2 and a molecular weight of 644.64 g/mol. Its IUPAC name is 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol
PubChem CID19575506
Molecular FormulaC39H34O5P2
Molecular Weight644.64 g/mol
Exact Mass644.19
IUPAC Name1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccccc1OCC(O)COc1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H34O5P2/c40-31(29-43-36-25-13-15-27-38(36)45(41,32-17-5-1-6-18-32)33-19-7-2-8-20-33)30-44-37-26-14-16-28-39(37)46(42,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-28,31,40H,29-30H2
InChIKeyQQDYMXUGKDHIHD-UHFFFAOYSA-N
XLogP5.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol?
The IUPAC name of 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol (CID 19575506) is 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol.
What is the SMILES notation for 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol?
The canonical SMILES for 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol is O=P(c1ccccc1)(c1ccccc1)c1ccccc1OCC(O)COc1ccccc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol?
The InChIKey is QQDYMXUGKDHIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O5P2/c40-31(29-43-36-25-13-15-27-38(36)45(41,32-17-5-1-6-18-32)33-19-7-2-8-20-33)30-44-37-26-14-16-28-39(37)46(42,34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-28,31,40H,29-30H2.
What are the key properties of 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol?
1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol has a molecular weight of 644.64 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-diphenylphosphorylphenoxy)propan-2-ol is sourced from PubChem (CID 19575506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).