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

C21H18N2O6 — CID 6530114

IUPACethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)OCC)c3)o2)C1=O
InChIInChI=1S/C21H18N2O6/c1-3-10-23-19(25)16(18(24)22-21(23)27)12-15-8-9-17(29-15)13-6-5-7-14(11-13)20(26)28-4-2/h3,5-9,11-12H,1,4,10H2,2H3,(H,22,24,27)/b16-12-
InChIKeyYDEWTJVHUPDCKQ-VBKFSLOCSA-N
MW394.38 g/mol
LogP2.77
Rot. Bonds6

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

ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 6530114) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
PubChem CID6530114
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Nameethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)OCC)c3)o2)C1=O
InChIInChI=1S/C21H18N2O6/c1-3-10-23-19(25)16(18(24)22-21(23)27)12-15-8-9-17(29-15)13-6-5-7-14(11-13)20(26)28-4-2/h3,5-9,11-12H,1,4,10H2,2H3,(H,22,24,27)/b16-12-
InChIKeyYDEWTJVHUPDCKQ-VBKFSLOCSA-N
XLogP2.77
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.77
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': 'isolated_alkene', '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-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1359879
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50883852
3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 3291567
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 2939329
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
(5Z)-5-[[5-(3-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50871744
ethyl 3-[5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 3390241
ethyl 4-[5-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126238592
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 6530114) is ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)OCC)c3)o2)C1=O.
What is the InChIKey of ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is YDEWTJVHUPDCKQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-3-10-23-19(25)16(18(24)22-21(23)27)12-15-8-9-17(29-15)13-6-5-7-14(11-13)20(26)28-4-2/h3,5-9,11-12H,1,4,10H2,2H3,(H,22,24,27)/b16-12-.
What are the key properties of ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 394.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6530114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).