cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

C22H20N2O6 — CID 50887798

IUPACcyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cccc(C(=O)OC4CCCCC4)c3)o2)C(=O)N1
InChIInChI=1S/C22H20N2O6/c25-19-17(20(26)24-22(28)23-19)12-16-9-10-18(29-16)13-5-4-6-14(11-13)21(27)30-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H2,23,24,25,26,28)
InChIKeyGKTZEFNJSIJPEG-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.19
Rot. Bonds4

About cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 50887798) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namecyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID50887798
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namecyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESO=C1NC(=O)C(=Cc2ccc(-c3cccc(C(=O)OC4CCCCC4)c3)o2)C(=O)N1
InChIInChI=1S/C22H20N2O6/c25-19-17(20(26)24-22(28)23-19)12-16-9-10-18(29-16)13-5-4-6-14(11-13)21(27)30-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H2,23,24,25,26,28)
InChIKeyGKTZEFNJSIJPEG-UHFFFAOYSA-N
XLogP3.19
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
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'}

Analyze cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389363
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
(3E)-3-[[5-[3-(2-cyclopropylacetyl)phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 159676343
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
CID 50887817
3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 72538998
ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6530114
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
(5E)-5-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 59635525
5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 72539134
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-hydroxy-N-methylbenzamide
CID 143921870

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 50887798) is cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is O=C1NC(=O)C(=Cc2ccc(-c3cccc(C(=O)OC4CCCCC4)c3)o2)C(=O)N1.
What is the InChIKey of cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is GKTZEFNJSIJPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-19-17(20(26)24-22(28)23-19)12-16-9-10-18(29-16)13-5-4-6-14(11-13)21(27)30-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H2,23,24,25,26,28).
What are the key properties of cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 408.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).