(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C22H20N2O6 — CID 126104208

IUPAC(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C1=O)OCO2
InChIInChI=1S/C22H20N2O6/c1-4-28-17-10-19-18(29-11-30-19)9-14(17)8-16-20(25)23-22(27)24(21(16)26)15-6-5-12(2)13(3)7-15/h5-10H,4,11H2,1-3H3,(H,23,25,27)/b16-8-
InChIKeyHQBLUHFHZJXEJD-PXNMLYILSA-N
MW408.41 g/mol
LogP3.10
Rot. Bonds4

About (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126104208) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126104208
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C1=O)OCO2
InChIInChI=1S/C22H20N2O6/c1-4-28-17-10-19-18(29-11-30-19)9-14(17)8-16-20(25)23-22(27)24(21(16)26)15-6-5-12(2)13(3)7-15/h5-10H,4,11H2,1-3H3,(H,23,25,27)/b16-8-
InChIKeyHQBLUHFHZJXEJD-PXNMLYILSA-N
XLogP3.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396207
(5Z)-1-(4-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126118131
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
(5Z)-1-(2,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108154
(5E)-1-(4-bromo-3-methylphenyl)-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1366557
(5Z)-1-(3-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071608
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214148
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3391365
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5213290
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
3-(3-chlorophenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione
CID 3414014

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126104208) is (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C1=O)OCO2.
What is the InChIKey of (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HQBLUHFHZJXEJD-PXNMLYILSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-4-28-17-10-19-18(29-11-30-19)9-14(17)8-16-20(25)23-22(27)24(21(16)26)15-6-5-12(2)13(3)7-15/h5-10H,4,11H2,1-3H3,(H,23,25,27)/b16-8-.
What are the key properties of (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 408.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126104208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).