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

C23H17N3O6 — CID 126238592

IUPACethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccnc4)C3=O)o2)cc1
InChIInChI=1S/C23H17N3O6/c1-2-31-22(29)15-7-5-14(6-8-15)19-10-9-17(32-19)12-18-20(27)25-23(30)26(21(18)28)16-4-3-11-24-13-16/h3-13H,2H2,1H3,(H,25,27,30)/b18-12+
InChIKeyOSUMINKXTXCBJR-LDADJPATSA-N
MW431.40 g/mol
LogP3.18
Rot. Bonds5

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

ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126238592) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID126238592
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Nameethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccnc4)C3=O)o2)cc1
InChIInChI=1S/C23H17N3O6/c1-2-31-22(29)15-7-5-14(6-8-15)19-10-9-17(32-19)12-18-20(27)25-23(30)26(21(18)28)16-4-3-11-24-13-16/h3-13H,2H2,1H3,(H,25,27,30)/b18-12+
InChIKeyOSUMINKXTXCBJR-LDADJPATSA-N
XLogP3.18
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.18
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'}

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Related Compounds

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-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3642662
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
ethyl 4-[5-[[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1356210
ethyl 4-[5-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126245479
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 126238592) is ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccnc4)C3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is OSUMINKXTXCBJR-LDADJPATSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-2-31-22(29)15-7-5-14(6-8-15)19-10-9-17(32-19)12-18-20(27)25-23(30)26(21(18)28)16-4-3-11-24-13-16/h3-13H,2H2,1H3,(H,25,27,30)/b18-12+.
What are the key properties of ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 431.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126238592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).