1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H17N3O7 — CID 3132219

IUPAC1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OC)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H17N3O7/c1-3-30-17-7-5-4-6-14(17)22-19(25)13(18(24)21-20(22)26)10-12-8-9-16(29-2)15(11-12)23(27)28/h4-11H,3H2,1-2H3,(H,21,24,26)
InChIKeyAUCQJJVQRSYGJX-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.67
Rot. Bonds6

About 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3132219) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3132219
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OC)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H17N3O7/c1-3-30-17-7-5-4-6-14(17)22-19(25)13(18(24)21-20(22)26)10-12-8-9-16(29-2)15(11-12)23(27)28/h4-11H,3H2,1-2H3,(H,21,24,26)
InChIKeyAUCQJJVQRSYGJX-UHFFFAOYSA-N
XLogP2.67
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5237569
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 171982130
(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2247759
(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248972
(5E)-1-(2-ethoxyphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126251962
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126238634
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126097154
(5E)-5-[[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylidene]-1-(2-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126094808
4-[(E)-[1-(2,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-nitrophenolate
CID 2283542
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3132219) is 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OC)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AUCQJJVQRSYGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-3-30-17-7-5-4-6-14(17)22-19(25)13(18(24)21-20(22)26)10-12-8-9-16(29-2)15(11-12)23(27)28/h4-11H,3H2,1-2H3,(H,21,24,26).
What are the key properties of 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 411.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3132219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).