1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate

C15H17O4P — CID 139025846

IUPAC1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate
SMILES[2H]C([2H])([2H])C([2H])(OP(=O)(Oc1ccccc1)Oc1ccccc1)C([2H])([2H])[2H]
InChIInChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3/i1D3,2D3,13D
InChIKeyYDICVVYPXSZSFA-GYDXGMDDSA-N
MW299.31 g/mol
LogP4.68
Rot. Bonds8

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

1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate (PubChem CID 139025846) has the molecular formula C15H17O4P and a molecular weight of 299.31 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate
PubChem CID139025846
Molecular FormulaC15H17O4P
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate
SMILES[2H]C([2H])([2H])C([2H])(OP(=O)(Oc1ccccc1)Oc1ccccc1)C([2H])([2H])[2H]
InChIInChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3/i1D3,2D3,13D
InChIKeyYDICVVYPXSZSFA-GYDXGMDDSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate 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 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate?
The IUPAC name of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate (CID 139025846) is 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate.
What is the SMILES notation for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate?
The canonical SMILES for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate is [2H]C([2H])([2H])C([2H])(OP(=O)(Oc1ccccc1)Oc1ccccc1)C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate?
The InChIKey is YDICVVYPXSZSFA-GYDXGMDDSA-N. The full InChI is InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3/i1D3,2D3,13D.
What are the key properties of 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate?
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate has a molecular weight of 299.31 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptadeuteriopropan-2-yl diphenyl phosphate is sourced from PubChem (CID 139025846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).