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

C25H20N2O6 — CID 1340866

IUPACethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)o1
InChIInChI=1S/C25H20N2O6/c1-3-32-24(30)18-10-6-5-9-17(18)21-13-12-16(33-21)14-19-22(28)26-25(31)27(23(19)29)20-11-7-4-8-15(20)2/h4-14H,3H2,1-2H3,(H,26,28,31)
InChIKeyZKUWHYBGNXQIBX-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.10
Rot. Bonds5

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

ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 1340866) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID1340866
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Nameethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)o1
InChIInChI=1S/C25H20N2O6/c1-3-32-24(30)18-10-6-5-9-17(18)21-13-12-16(33-21)14-19-22(28)26-25(31)27(23(19)29)20-11-7-4-8-15(20)2/h4-14H,3H2,1-2H3,(H,26,28,31)
InChIKeyZKUWHYBGNXQIBX-UHFFFAOYSA-N
XLogP4.10
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.10
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

ethyl 2-[5-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1016049
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126021007
2-[5-[(E)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126227169
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
4-methyl-3-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126252580
2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2263787
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126238592
3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 1006718
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
3-[5-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3671199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (CID 1340866) is ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)o1.
What is the InChIKey of ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is ZKUWHYBGNXQIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-3-32-24(30)18-10-6-5-9-17(18)21-13-12-16(33-21)14-19-22(28)26-25(31)27(23(19)29)20-11-7-4-8-15(20)2/h4-14H,3H2,1-2H3,(H,26,28,31).
What are the key properties of ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 444.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1340866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).