4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

C18H14INO4 — CID 2875488

IUPAC4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc(OC)c1
InChIInChI=1S/C18H14INO4/c1-22-14-7-11(8-15(10-14)23-2)9-16-18(21)24-17(20-16)12-3-5-13(19)6-4-12/h3-10H,1-2H3
InChIKeyLGXUXLGISPVNJG-UHFFFAOYSA-N
MW435.22 g/mol
LogP3.65
Rot. Bonds4

About 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one

4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 2875488) has the molecular formula C18H14INO4 and a molecular weight of 435.22 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
PubChem CID2875488
Molecular FormulaC18H14INO4
Molecular Weight435.22 g/mol
Exact Mass435.00
IUPAC Name4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc(OC)c1
InChIInChI=1S/C18H14INO4/c1-22-14-7-11(8-15(10-14)23-2)9-16-18(21)24-17(20-16)12-3-5-13(19)6-4-12/h3-10H,1-2H3
InChIKeyLGXUXLGISPVNJG-UHFFFAOYSA-N
XLogP3.65
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7963822
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
4-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875250
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875207
(4Z)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312688

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 2875488) is 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc(OC)c1.
What is the InChIKey of 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is LGXUXLGISPVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14INO4/c1-22-14-7-11(8-15(10-14)23-2)9-16-18(21)24-17(20-16)12-3-5-13(19)6-4-12/h3-10H,1-2H3.
What are the key properties of 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 435.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2875488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).