3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione

C17H18FN2O6P — CID 50993798

IUPAC3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C17H18FN2O6P/c1-25-27(24,26-2)11-7-6-10-19-12-14(18)16(22)20(17(19)23)15(21)13-8-4-3-5-9-13/h3-9,12H,10-11H2,1-2H3/b7-6-
InChIKeyJJDHQPAZMPAYOF-SREVYHEPSA-N
MW396.31 g/mol
LogP1.88
Rot. Bonds7

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

3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 50993798) has the molecular formula C17H18FN2O6P and a molecular weight of 396.31 g/mol. Its IUPAC name is 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione
PubChem CID50993798
Molecular FormulaC17H18FN2O6P
Molecular Weight396.31 g/mol
Exact Mass396.09
IUPAC Name3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C17H18FN2O6P/c1-25-27(24,26-2)11-7-6-10-19-12-14(18)16(22)20(17(19)23)15(21)13-8-4-3-5-9-13/h3-9,12H,10-11H2,1-2H3/b7-6-
InChIKeyJJDHQPAZMPAYOF-SREVYHEPSA-N
XLogP1.88
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 51.88
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'}

Analyze 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione 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 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione (CID 50993798) is 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione is COP(=O)(C/C=C\Cn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)OC.
What is the InChIKey of 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is JJDHQPAZMPAYOF-SREVYHEPSA-N. The full InChI is InChI=1S/C17H18FN2O6P/c1-25-27(24,26-2)11-7-6-10-19-12-14(18)16(22)20(17(19)23)15(21)13-8-4-3-5-9-13/h3-9,12H,10-11H2,1-2H3/b7-6-.
What are the key properties of 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione?
3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 396.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 50993798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).