(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H21N3O7 — CID 126208042

IUPAC(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC
InChIInChI=1S/C22H21N3O7/c1-3-10-32-18-9-8-15(13-19(18)31-4-2)24-21(27)17(20(26)23-22(24)28)12-14-6-5-7-16(11-14)25(29)30/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,26,28)/b17-12+
InChIKeyOFJPRSZRGXGFFC-SFQUDFHCSA-N
MW439.42 g/mol
LogP3.45
Rot. Bonds8

About (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126208042) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126208042
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC
InChIInChI=1S/C22H21N3O7/c1-3-10-32-18-9-8-15(13-19(18)31-4-2)24-21(27)17(20(26)23-22(24)28)12-14-6-5-7-16(11-14)25(29)30/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,26,28)/b17-12+
InChIKeyOFJPRSZRGXGFFC-SFQUDFHCSA-N
XLogP3.45
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.45
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

(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 6809616
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(3-methoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3306583
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3391365
2-[2-bromo-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126228277
2-[2-methoxy-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932915
(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126209826
(5E)-1-(4-bromophenyl)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6277644
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126097154
2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126225697
2-[2-ethoxy-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126382852

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126208042) is (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC.
What is the InChIKey of (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OFJPRSZRGXGFFC-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-3-10-32-18-9-8-15(13-19(18)31-4-2)24-21(27)17(20(26)23-22(24)28)12-14-6-5-7-16(11-14)25(29)30/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,26,28)/b17-12+.
What are the key properties of (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 439.42 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126208042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).