1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C25H28N3O3P — CID 15848107

IUPAC1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCCP(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C25H28N3O3P/c1-3-17-26-23(29)27(18-4-2)25(31)28(24(26)30)19-11-12-20-32(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h3-10,13-16H,1-2,11-12,17-20H2
InChIKeyCJXHQRJOPOGEOM-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.46
Rot. Bonds11

About 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 15848107) has the molecular formula C25H28N3O3P and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID15848107
Molecular FormulaC25H28N3O3P
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCCCP(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C25H28N3O3P/c1-3-17-26-23(29)27(18-4-2)25(31)28(24(26)30)19-11-12-20-32(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h3-10,13-16H,1-2,11-12,17-20H2
InChIKeyCJXHQRJOPOGEOM-UHFFFAOYSA-N
XLogP2.46
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(diphenylphosphoryl)-1,3-dimethyldihydro-2,4(1H,3H)-pyrimidinedione
CID 2828354
1,3-Diallyl-5-[3-(diphenylphosphino)propyl]-1,3,5-triazine-2,4,6(1h,3h,5h)-trione
CID 14953667
2-(diphenylphosphoryl)-N,N-dimethylpyrrolidine1-carboxamide
CID 139600058
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
N-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
CID 70134868
CID 153322083
CID 153322083
(6S)-6-diphenylphosphoryl-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 694554
(6R)-6-diphenylphosphoryl-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 694557
1-[[Chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 11894537
1-[[Chloromethyl(phenyl)phosphoryl]methyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 11894538

Frequently Asked Questions

What is the IUPAC name of 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 15848107) is 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CCCCP(c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CJXHQRJOPOGEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O3P/c1-3-17-26-23(29)27(18-4-2)25(31)28(24(26)30)19-11-12-20-32(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h3-10,13-16H,1-2,11-12,17-20H2.
What are the key properties of 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 449.49 g/mol, XLogP of 2.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diphenylphosphanylbutyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 15848107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).