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

C23H17N3O7 — CID 126250800

IUPAC(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O
InChIInChI=1S/C23H17N3O7/c1-2-32-20-9-4-3-8-18(20)25-22(28)17(21(27)24-23(25)29)13-16-10-11-19(33-16)14-6-5-7-15(12-14)26(30)31/h3-13H,2H2,1H3,(H,24,27,29)/b17-13+
InChIKeyGGOZFNIKHQUAJB-GHRIWEEISA-N
MW447.40 g/mol
LogP3.92
Rot. Bonds6

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

(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126250800) has the molecular formula C23H17N3O7 and a molecular weight of 447.40 g/mol. Its IUPAC name is (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126250800
Molecular FormulaC23H17N3O7
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O
InChIInChI=1S/C23H17N3O7/c1-2-32-20-9-4-3-8-18(20)25-22(28)17(21(27)24-23(25)29)13-16-10-11-19(33-16)14-6-5-7-15(12-14)26(30)31/h3-13H,2H2,1H3,(H,24,27,29)/b17-13+
InChIKeyGGOZFNIKHQUAJB-GHRIWEEISA-N
XLogP3.92
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.92
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

(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248889
(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 44784507
2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126227169
(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844530
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 171982130
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486
5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91043315
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126021007
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126250800) is (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O.
What is the InChIKey of (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GGOZFNIKHQUAJB-GHRIWEEISA-N. The full InChI is InChI=1S/C23H17N3O7/c1-2-32-20-9-4-3-8-18(20)25-22(28)17(21(27)24-23(25)29)13-16-10-11-19(33-16)14-6-5-7-15(12-14)26(30)31/h3-13H,2H2,1H3,(H,24,27,29)/b17-13+.
What are the key properties of (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 447.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126250800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).