2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile

C24H17N3O5 — CID 126227169

IUPAC2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3C#N)o2)C1=O
InChIInChI=1S/C24H17N3O5/c1-2-31-21-10-6-5-9-19(21)27-23(29)18(22(28)26-24(27)30)13-16-11-12-20(32-16)17-8-4-3-7-15(17)14-25/h3-13H,2H2,1H3,(H,26,28,30)/b18-13+
InChIKeyIQYPPLJERASFOZ-QGOAFFKASA-N
MW427.42 g/mol
LogP3.88
Rot. Bonds5

About 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile

2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 126227169) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID126227169
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3C#N)o2)C1=O
InChIInChI=1S/C24H17N3O5/c1-2-31-21-10-6-5-9-19(21)27-23(29)18(22(28)26-24(27)30)13-16-11-12-20(32-16)17-8-4-3-7-15(17)14-25/h3-13H,2H2,1H3,(H,26,28,30)/b18-13+
InChIKeyIQYPPLJERASFOZ-QGOAFFKASA-N
XLogP3.88
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.88
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)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126250800
(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248889
ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1340866
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
(5E)-1-(2-ethoxyphenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126251962
1-(2,5-diethoxyphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892188
2-[5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 126355640
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126251486
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 21378017
1-(2,5-diethoxyphenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3374466
1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 126227169) is 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile is CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3C#N)o2)C1=O.
What is the InChIKey of 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is IQYPPLJERASFOZ-QGOAFFKASA-N. The full InChI is InChI=1S/C24H17N3O5/c1-2-31-21-10-6-5-9-19(21)27-23(29)18(22(28)26-24(27)30)13-16-11-12-20(32-16)17-8-4-3-7-15(17)14-25/h3-13H,2H2,1H3,(H,26,28,30)/b18-13+.
What are the key properties of 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile?
2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 427.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126227169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).