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

C22H12ClN2O6- — CID 2263787

IUPAC2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)[O-])o1
InChIInChI=1S/C22H13ClN2O6/c23-12-5-7-13(8-6-12)25-20(27)17(19(26)24-22(25)30)11-14-9-10-18(31-14)15-3-1-2-4-16(15)21(28)29/h1-11H,(H,28,29)(H,24,26,30)/p-1/b17-11+
InChIKeyMFYTZUHJUPEELC-GZTJUZNOSA-M
MW435.80 g/mol
LogP2.63
Rot. Bonds4

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

2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2263787) has the molecular formula C22H12ClN2O6- and a molecular weight of 435.80 g/mol. Its IUPAC name is 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID2263787
Molecular FormulaC22H12ClN2O6-
Molecular Weight435.80 g/mol
Exact Mass435.04
IUPAC Name2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)[O-])o1
InChIInChI=1S/C22H13ClN2O6/c23-12-5-7-13(8-6-12)25-20(27)17(19(26)24-22(25)30)11-14-9-10-18(31-14)15-3-1-2-4-16(15)21(28)29/h1-11H,(H,28,29)(H,24,26,30)/p-1/b17-11+
InChIKeyMFYTZUHJUPEELC-GZTJUZNOSA-M
XLogP2.63
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.80
LogP ≤ 52.63
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

2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121493
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2180875
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372
2-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3472759
ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1340866
ethyl 2-[5-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1016049

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (CID 2263787) is 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)[O-])o1.
What is the InChIKey of 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is MFYTZUHJUPEELC-GZTJUZNOSA-M. The full InChI is InChI=1S/C22H13ClN2O6/c23-12-5-7-13(8-6-12)25-20(27)17(19(26)24-22(25)30)11-14-9-10-18(31-14)15-3-1-2-4-16(15)21(28)29/h1-11H,(H,28,29)(H,24,26,30)/p-1/b17-11+.
What are the key properties of 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 435.80 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2263787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).