5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C16H11IN2O5 — CID 1360306

IUPAC5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1
InChIInChI=1S/C16H11IN2O5/c1-23-10-4-2-9(3-5-10)19-15(21)12(14(20)18-16(19)22)8-11-6-7-13(17)24-11/h2-8H,1H3,(H,18,20,22)
InChIKeyPPVDEJOQHDPPCW-UHFFFAOYSA-N
MW438.18 g/mol
LogP2.56
Rot. Bonds3

About 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1360306) has the molecular formula C16H11IN2O5 and a molecular weight of 438.18 g/mol. Its IUPAC name is 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1360306
Molecular FormulaC16H11IN2O5
Molecular Weight438.18 g/mol
Exact Mass437.97
IUPAC Name5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1
InChIInChI=1S/C16H11IN2O5/c1-23-10-4-2-9(3-5-10)19-15(21)12(14(20)18-16(19)22)8-11-6-7-13(17)24-11/h2-8H,1H3,(H,18,20,22)
InChIKeyPPVDEJOQHDPPCW-UHFFFAOYSA-N
XLogP2.56
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754434
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
(5Z)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21229839
(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 46257294
(5E)-5-[(5-iodofuran-2-yl)methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126245479
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1269383
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201817

Frequently Asked Questions

What is the IUPAC name of 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1360306) is 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1.
What is the InChIKey of 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PPVDEJOQHDPPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O5/c1-23-10-4-2-9(3-5-10)19-15(21)12(14(20)18-16(19)22)8-11-6-7-13(17)24-11/h2-8H,1H3,(H,18,20,22).
What are the key properties of 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 438.18 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1360306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).