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

C21H14N2O5 — CID 46258225

IUPAC(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=O)cc1
InChIInChI=1S/C21H14N2O5/c1-12-6-8-14(9-7-12)23-20(26)16(19(25)22-21(23)27)10-13-11-28-17-5-3-2-4-15(17)18(13)24/h2-11H,1H3,(H,22,25,27)/b16-10-
InChIKeyXNVIJVSFTRNELP-YBEGLDIGSA-N
MW374.35 g/mol
LogP2.77
Rot. Bonds2

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

(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 46258225) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID46258225
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=O)cc1
InChIInChI=1S/C21H14N2O5/c1-12-6-8-14(9-7-12)23-20(26)16(19(25)22-21(23)27)10-13-11-28-17-5-3-2-4-15(17)18(13)24/h2-11H,1H3,(H,22,25,27)/b16-10-
InChIKeyXNVIJVSFTRNELP-YBEGLDIGSA-N
XLogP2.77
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-[(7-hydroxy-4-oxochromen-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6840039
5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2186033
(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 45105225
(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione
CID 51660255
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1353396
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538532
(3E)-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one
CID 2360379
(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025
2-[3-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 6378027
(5Z)-1-(4-bromophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1361957
(5E)-1-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201926
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 46258225) is (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3coc4ccccc4c3=O)C2=O)cc1.
What is the InChIKey of (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XNVIJVSFTRNELP-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H14N2O5/c1-12-6-8-14(9-7-12)23-20(26)16(19(25)22-21(23)27)10-13-11-28-17-5-3-2-4-15(17)18(13)24/h2-11H,1H3,(H,22,25,27)/b16-10-.
What are the key properties of (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 374.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-methylphenyl)-5-[(4-oxochromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46258225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).