[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

C16H24FNO7P2 — CID 173081827

IUPAC[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESCC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc1ccccc1F
InChIInChI=1S/C16H24FNO7P2/c1-13(10-11-24-27(22,23)25-26(19,20)21)6-5-7-14(2)12-18-16-9-4-3-8-15(16)17/h3-4,7-10,18H,5-6,11-12H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyVVSJIROUIZPLKP-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.14
Rot. Bonds11

About [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate

[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (PubChem CID 173081827) has the molecular formula C16H24FNO7P2 and a molecular weight of 423.31 g/mol. Its IUPAC name is [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
PubChem CID173081827
Molecular FormulaC16H24FNO7P2
Molecular Weight423.31 g/mol
Exact Mass423.10
IUPAC Name[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILESCC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc1ccccc1F
InChIInChI=1S/C16H24FNO7P2/c1-13(10-11-24-27(22,23)25-26(19,20)21)6-5-7-14(2)12-18-16-9-4-3-8-15(16)17/h3-4,7-10,18H,5-6,11-12H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyVVSJIROUIZPLKP-UHFFFAOYSA-N
XLogP4.14
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen 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 [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate (CID 173081827) is [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc1ccccc1F.
What is the InChIKey of [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
The InChIKey is VVSJIROUIZPLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO7P2/c1-13(10-11-24-27(22,23)25-26(19,20)21)6-5-7-14(2)12-18-16-9-4-3-8-15(16)17/h3-4,7-10,18H,5-6,11-12H2,1-2H3,(H,22,23)(H2,19,20,21).
What are the key properties of [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate?
[8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate has a molecular weight of 423.31 g/mol, XLogP of 4.14, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-fluoroanilino)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 173081827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).