5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C21H14N2O6 — CID 6840039

IUPAC5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3coc4cc(O)ccc4c3=O)C2=O)cc1
InChIInChI=1S/C21H14N2O6/c1-11-2-4-13(5-3-11)23-20(27)16(19(26)22-21(23)28)8-12-10-29-17-9-14(24)6-7-15(17)18(12)25/h2-10,24H,1H3,(H,22,26,28)
InChIKeyYOWDCCPCSFSALF-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.47
Rot. Bonds2

About 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6840039) has the molecular formula C21H14N2O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6840039
Molecular FormulaC21H14N2O6
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC Name5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3coc4cc(O)ccc4c3=O)C2=O)cc1
InChIInChI=1S/C21H14N2O6/c1-11-2-4-13(5-3-11)23-20(27)16(19(26)22-21(23)28)8-12-10-29-17-9-14(24)6-7-15(17)18(12)25/h2-10,24H,1H3,(H,22,26,28)
InChIKeyYOWDCCPCSFSALF-UHFFFAOYSA-N
XLogP2.47
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46258225
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538532
5-[(5-bromo-2,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6737633
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6795070
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
(5E)-5-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126059189
(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 94845401
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5347588
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885214
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201926
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478

Frequently Asked Questions

What is the IUPAC name of 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 6840039) is 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3coc4cc(O)ccc4c3=O)C2=O)cc1.
What is the InChIKey of 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YOWDCCPCSFSALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O6/c1-11-2-4-13(5-3-11)23-20(27)16(19(26)22-21(23)28)8-12-10-29-17-9-14(24)6-7-15(17)18(12)25/h2-10,24H,1H3,(H,22,26,28).
What are the key properties of 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 390.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6840039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).