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

C23H16N2O6 — CID 96885762

IUPACmethyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C23H16N2O6/c1-30-22(28)15-9-7-14(8-10-15)19-12-11-17(31-19)13-18-20(26)24-23(29)25(21(18)27)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,26,29)/b18-13+
InChIKeyARZODFPIOPIULX-QGOAFFKASA-N
MW416.39 g/mol
LogP3.40
Rot. Bonds4

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

methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 96885762) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID96885762
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Namemethyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C23H16N2O6/c1-30-22(28)15-9-7-14(8-10-15)19-12-11-17(31-19)13-18-20(26)24-23(29)25(21(18)27)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,26,29)/b18-13+
InChIKeyARZODFPIOPIULX-QGOAFFKASA-N
XLogP3.40
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.40
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'}

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

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Related Compounds

methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126023993
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 6517121
ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126238592
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 96885762) is methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1.
What is the InChIKey of methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is ARZODFPIOPIULX-QGOAFFKASA-N. The full InChI is InChI=1S/C23H16N2O6/c1-30-22(28)15-9-7-14(8-10-15)19-12-11-17(31-19)13-18-20(26)24-23(29)25(21(18)27)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,26,29)/b18-13+.
What are the key properties of methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 416.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 96885762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).