1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C17H19ClN3O4P — CID 11894537

IUPAC1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(C[P@@](=O)(CCl)c2ccccc2)c1=O
InChIInChI=1S/C17H19ClN3O4P/c1-3-10-19-15(22)20(11-4-2)17(24)21(16(19)23)13-26(25,12-18)14-8-6-5-7-9-14/h3-9H,1-2,10-13H2/t26-/m0/s1
InChIKeyUAHIZHGIBAKANQ-SANMLTNESA-N
MW395.78 g/mol
LogP1.39
Rot. Bonds8

About 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 11894537) has the molecular formula C17H19ClN3O4P and a molecular weight of 395.78 g/mol. Its IUPAC name is 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID11894537
Molecular FormulaC17H19ClN3O4P
Molecular Weight395.78 g/mol
Exact Mass395.08
IUPAC Name1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(C[P@@](=O)(CCl)c2ccccc2)c1=O
InChIInChI=1S/C17H19ClN3O4P/c1-3-10-19-15(22)20(11-4-2)17(24)21(16(19)23)13-26(25,12-18)14-8-6-5-7-9-14/h3-9H,1-2,10-13H2/t26-/m0/s1
InChIKeyUAHIZHGIBAKANQ-SANMLTNESA-N
XLogP1.39
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diallyl-5-[3-(diphenylphosphino)propyl]-1,3,5-triazine-2,4,6(1h,3h,5h)-trione
CID 14953667
1-[[Phenyl-[[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]methyl]phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 3839026
1-{[(Chloromethyl)(phenyl)phosphoryl]methyl}-3,5-di(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione
CID 3892982
1-(3-Diphenylphosphorylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 14953670
1-[[Chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 11894538
1-(2-Diphenylphosphanylethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15848106
1-(4-Diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15848107
1-(5-Diphenylphosphanylpentyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 15848108
1,3,5-Triethyl-2-phenyl-1,3,5,2-triazaphosphinane-4,6-dione
CID 101046524

Frequently Asked Questions

What is the IUPAC name of 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 11894537) is 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(C[P@@](=O)(CCl)c2ccccc2)c1=O.
What is the InChIKey of 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UAHIZHGIBAKANQ-SANMLTNESA-N. The full InChI is InChI=1S/C17H19ClN3O4P/c1-3-10-19-15(22)20(11-4-2)17(24)21(16(19)23)13-26(25,12-18)14-8-6-5-7-9-14/h3-9H,1-2,10-13H2/t26-/m0/s1.
What are the key properties of 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 395.78 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 11894537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).