(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H18N2O4 — CID 2289435

IUPAC(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C22H18N2O4/c1-4-10-28-18-7-5-6-16(12-18)13-19-20(25)23-22(27)24(21(19)26)17-9-8-14(2)15(3)11-17/h1,5-9,11-13H,10H2,2-3H3,(H,23,25,27)/b19-13+
InChIKeyGHSLHMNRKBGNLE-CPNJWEJPSA-N
MW374.40 g/mol
LogP2.98
Rot. Bonds4

About (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2289435) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2289435
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C22H18N2O4/c1-4-10-28-18-7-5-6-16(12-18)13-19-20(25)23-22(27)24(21(19)26)17-9-8-14(2)15(3)11-17/h1,5-9,11-13H,10H2,2-3H3,(H,23,25,27)/b19-13+
InChIKeyGHSLHMNRKBGNLE-CPNJWEJPSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2286920
(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 880655
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126263114
N-(2,5-dimethylphenyl)-2-[3-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126262945
1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1319353
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
(5E)-1-(3-chlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2288937
N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126374371
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884661
(5Z)-1-(4-hydroxyphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 92972744

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2289435) is (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GHSLHMNRKBGNLE-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-4-10-28-18-7-5-6-16(12-18)13-19-20(25)23-22(27)24(21(19)26)17-9-8-14(2)15(3)11-17/h1,5-9,11-13H,10H2,2-3H3,(H,23,25,27)/b19-13+.
What are the key properties of (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 374.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2289435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).