(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

C14H7IN2O5 — CID 20831574

IUPAC(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(I)o1
InChIInChI=1S/C14H7IN2O5/c15-12-6-5-10(21-12)7-11-14(18)22-13(16-11)8-1-3-9(4-2-8)17(19)20/h1-7H/b11-7+
InChIKeyWXKPVKISDKIQTB-YRNVUSSQSA-N
MW410.12 g/mol
LogP3.14
Rot. Bonds3

About (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one

(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 20831574) has the molecular formula C14H7IN2O5 and a molecular weight of 410.12 g/mol. Its IUPAC name is (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID20831574
Molecular FormulaC14H7IN2O5
Molecular Weight410.12 g/mol
Exact Mass409.94
IUPAC Name(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(I)o1
InChIInChI=1S/C14H7IN2O5/c15-12-6-5-10(21-12)7-11-14(18)22-13(16-11)8-1-3-9(4-2-8)17(19)20/h1-7H/b11-7+
InChIKeyWXKPVKISDKIQTB-YRNVUSSQSA-N
XLogP3.14
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 3109540
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741
4-[(5-iodofuran-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3109212
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
N-[4-[4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 2731619
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670552
(4Z)-2-(furan-2-yl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 6260830
2-(furan-2-yl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5061611
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4Z)-4-[(2-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6509949
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19662245
(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313022

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 20831574) is (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc(I)o1.
What is the InChIKey of (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is WXKPVKISDKIQTB-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H7IN2O5/c15-12-6-5-10(21-12)7-11-14(18)22-13(16-11)8-1-3-9(4-2-8)17(19)20/h1-7H/b11-7+.
What are the key properties of (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 410.12 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 20831574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).