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

C24H16FN3O6 — CID 2892238

IUPAC1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16FN3O6/c25-17-7-11-18(12-8-17)27-23(30)20(22(29)26-24(27)31)13-16-3-1-2-4-21(16)34-14-15-5-9-19(10-6-15)28(32)33/h1-13H,14H2,(H,26,29,31)
InChIKeyAMOLOGGAUVSCDN-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.98
Rot. Bonds6

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

1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2892238) has the molecular formula C24H16FN3O6 and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2892238
Molecular FormulaC24H16FN3O6
Molecular Weight461.41 g/mol
Exact Mass461.10
IUPAC Name1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16FN3O6/c25-17-7-11-18(12-8-17)27-23(30)20(22(29)26-24(27)31)13-16-3-1-2-4-21(16)34-14-15-5-9-19(10-6-15)28(32)33/h1-13H,14H2,(H,26,29,31)
InChIKeyAMOLOGGAUVSCDN-UHFFFAOYSA-N
XLogP3.98
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215592
(5E)-1-(4-fluorophenyl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124532509
5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2902103
2-[2-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179558
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056505
(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 96892912
(5E)-1-(2-methylphenyl)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377949
(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532651
(5E)-1-(4-bromophenyl)-5-[[2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533547
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532674
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4085059

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2892238) is 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AMOLOGGAUVSCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O6/c25-17-7-11-18(12-8-17)27-23(30)20(22(29)26-24(27)31)13-16-3-1-2-4-21(16)34-14-15-5-9-19(10-6-15)28(32)33/h1-13H,14H2,(H,26,29,31).
What are the key properties of 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 461.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2892238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).