3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione

C20H24FN2O6P — CID 50993879

IUPAC3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione
SMILESCCOP(=O)(CC/C=C/Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)OCC
InChIInChI=1S/C20H24FN2O6P/c1-3-28-30(27,29-4-2)14-10-6-9-13-22-15-17(21)19(25)23(20(22)26)18(24)16-11-7-5-8-12-16/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3/b9-6+
InChIKeyUXKCMQNYRLIDSX-RMKNXTFCSA-N
MW438.39 g/mol
LogP3.05
Rot. Bonds10

About 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione

3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 50993879) has the molecular formula C20H24FN2O6P and a molecular weight of 438.39 g/mol. Its IUPAC name is 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione
PubChem CID50993879
Molecular FormulaC20H24FN2O6P
Molecular Weight438.39 g/mol
Exact Mass438.14
IUPAC Name3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione
SMILESCCOP(=O)(CC/C=C/Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)OCC
InChIInChI=1S/C20H24FN2O6P/c1-3-28-30(27,29-4-2)14-10-6-9-13-22-15-17(21)19(25)23(20(22)26)18(24)16-11-7-5-8-12-16/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3/b9-6+
InChIKeyUXKCMQNYRLIDSX-RMKNXTFCSA-N
XLogP3.05
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione (CID 50993879) is 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione is CCOP(=O)(CC/C=C/Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)OCC.
What is the InChIKey of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is UXKCMQNYRLIDSX-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H24FN2O6P/c1-3-28-30(27,29-4-2)14-10-6-9-13-22-15-17(21)19(25)23(20(22)26)18(24)16-11-7-5-8-12-16/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3/b9-6+.
What are the key properties of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione?
3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 438.39 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 50993879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).