5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C22H22N2O4 — CID 5243341

IUPAC5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H22N2O4/c1-4-15(3)28-19-8-6-5-7-16(19)13-18-20(25)23-22(27)24(21(18)26)17-11-9-14(2)10-12-17/h5-13,15H,4H2,1-3H3,(H,23,25,27)
InChIKeyXECZFUXVSQMNCW-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.84
Rot. Bonds5

About 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 5243341) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID5243341
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H22N2O4/c1-4-15(3)28-19-8-6-5-7-16(19)13-18-20(25)23-22(27)24(21(18)26)17-11-9-14(2)10-12-17/h5-13,15H,4H2,1-3H3,(H,23,25,27)
InChIKeyXECZFUXVSQMNCW-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.84
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-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 46741772
(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740
(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025
(5E)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126095219
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1324027
5-[(2-butan-2-yloxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3449151
5-[(2-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2897434
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023862
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126195548
3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3883647
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 5243341) is 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CCC(C)Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XECZFUXVSQMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-15(3)28-19-8-6-5-7-16(19)13-18-20(25)23-22(27)24(21(18)26)17-11-9-14(2)10-12-17/h5-13,15H,4H2,1-3H3,(H,23,25,27).
What are the key properties of 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 378.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butan-2-yloxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5243341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).