(5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C18H14N2O4 — CID 5350951

IUPAC(5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C18H14N2O4/c1-20-17(22)15(16(21)19-18(20)23)11-12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,21,23)/b15-11-
InChIKeyLWEGKMXOIRWGCH-PTNGSMBKSA-N
MW322.32 g/mol
LogP2.57
Rot. Bonds3

About (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5350951) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5350951
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name(5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C18H14N2O4/c1-20-17(22)15(16(21)19-18(20)23)11-12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,21,23)/b15-11-
InChIKeyLWEGKMXOIRWGCH-PTNGSMBKSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5396492
(5E)-5-[(4-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5291810
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
(5E)-5-[(3-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2201767
(5E)-1-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71452171
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298
3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
CID 54410030
2-[4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 19630520
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
5-[(4-fluorophenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 873287
(5Z)-5-[(3-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873247

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5350951) is (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LWEGKMXOIRWGCH-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-20-17(22)15(16(21)19-18(20)23)11-12-7-9-14(10-8-12)24-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,21,23)/b15-11-.
What are the key properties of (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 322.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-methyl-5-[(4-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5350951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).