(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

C26H21FN2O5 — CID 21230196

IUPAC(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H21FN2O5/c1-33-17-28-24(30)23(25(31)29(26(28)32)21-5-3-2-4-6-21)15-18-9-13-22(14-10-18)34-16-19-7-11-20(27)12-8-19/h2-15H,16-17H2,1H3/b23-15-
InChIKeyUNVXAGYLWUTUCK-HAHDFKILSA-N
MW460.46 g/mol
LogP4.39
Rot. Bonds7

About (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 21230196) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID21230196
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
SMILESCOCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H21FN2O5/c1-33-17-28-24(30)23(25(31)29(26(28)32)21-5-3-2-4-6-21)15-18-9-13-22(14-10-18)34-16-19-7-11-20(27)12-8-19/h2-15H,16-17H2,1H3/b23-15-
InChIKeyUNVXAGYLWUTUCK-HAHDFKILSA-N
XLogP4.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126004185
(5Z)-5-[(4-fluorophenyl)methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 2056044
5-[(4-fluorophenyl)methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 2836561
(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4149786
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44807688
(5Z)-5-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126024745
(5E)-1-ethyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71453984
(5Z)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021819

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione (CID 21230196) is (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is COCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UNVXAGYLWUTUCK-HAHDFKILSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-33-17-28-24(30)23(25(31)29(26(28)32)21-5-3-2-4-6-21)15-18-9-13-22(14-10-18)34-16-19-7-11-20(27)12-8-19/h2-15H,16-17H2,1H3/b23-15-.
What are the key properties of (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 460.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(methoxymethyl)-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21230196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).