2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

C21H13IN2O5 — CID 4303030

IUPAC2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)O2)cc1I
InChIInChI=1S/C21H13IN2O5/c1-12-5-6-14(10-17(12)22)20-23-18(21(25)29-20)11-16-7-8-19(28-16)13-3-2-4-15(9-13)24(26)27/h2-11H,1H3
InChIKeyYKOOMFAXPGZAAS-UHFFFAOYSA-N
MW500.25 g/mol
LogP5.11
Rot. Bonds4

About 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 4303030) has the molecular formula C21H13IN2O5 and a molecular weight of 500.25 g/mol. Its IUPAC name is 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
PubChem CID4303030
Molecular FormulaC21H13IN2O5
Molecular Weight500.25 g/mol
Exact Mass499.99
IUPAC Name2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)O2)cc1I
InChIInChI=1S/C21H13IN2O5/c1-12-5-6-14(10-17(12)22)20-23-18(21(25)29-20)11-16-7-8-19(28-16)13-3-2-4-15(9-13)24(26)27/h2-11H,1H3
InChIKeyYKOOMFAXPGZAAS-UHFFFAOYSA-N
XLogP5.11
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.25
LogP ≤ 55.11
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

(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6967278
(4Z)-4-[(5-bromofuran-2-yl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 5441070
4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 3570760
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19662245
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670552
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4E)-4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 805741
4-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 3109540
(4E)-4-[(5-iodofuran-2-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 20831574
(4E)-4-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 5293309

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 4303030) is 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=NC(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)O2)cc1I.
What is the InChIKey of 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is YKOOMFAXPGZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13IN2O5/c1-12-5-6-14(10-17(12)22)20-23-18(21(25)29-20)11-16-7-8-19(28-16)13-3-2-4-15(9-13)24(26)27/h2-11H,1H3.
What are the key properties of 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?
2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 500.25 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4-methylphenyl)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4303030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).