(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C21H18N4O7 — CID 126215651

IUPAC(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OCC)c2)C1=O
InChIInChI=1S/C21H18N4O7/c1-3-9-24-20(27)15(19(26)23-21(24)28)10-13-5-7-16(17(11-13)31-4-2)32-18-8-6-14(12-22-18)25(29)30/h3,5-8,10-12H,1,4,9H2,2H3,(H,23,26,28)/b15-10+
InChIKeyFMBNBTHNJGEDAQ-XNTDXEJSSA-N
MW438.40 g/mol
LogP2.83
Rot. Bonds8

About (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 126215651) has the molecular formula C21H18N4O7 and a molecular weight of 438.40 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID126215651
Molecular FormulaC21H18N4O7
Molecular Weight438.40 g/mol
Exact Mass438.12
IUPAC Name(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OCC)c2)C1=O
InChIInChI=1S/C21H18N4O7/c1-3-9-24-20(27)15(19(26)23-21(24)28)10-13-5-7-16(17(11-13)31-4-2)32-18-8-6-14(12-22-18)25(29)30/h3,5-8,10-12H,1,4,9H2,2H3,(H,23,26,28)/b15-10+
InChIKeyFMBNBTHNJGEDAQ-XNTDXEJSSA-N
XLogP2.83
TPSA140.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Related Compounds

(4E)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126206488
3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
CID 737857
(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124549783
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90918643
(5E)-1-(3-ethoxyphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5349039
(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412036
(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126280243
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3355504
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126201504
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
(5E)-3-benzyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126212323

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 126215651) is (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OCC)c2)C1=O.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FMBNBTHNJGEDAQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H18N4O7/c1-3-9-24-20(27)15(19(26)23-21(24)28)10-13-5-7-16(17(11-13)31-4-2)32-18-8-6-14(12-22-18)25(29)30/h3,5-8,10-12H,1,4,9H2,2H3,(H,23,26,28)/b15-10+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 438.40 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126215651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).