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

C19H14INO3 — CID 2875207

IUPAC2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1cccc(C=C2N=C(c3ccc(I)cc3)OC2=O)c1
InChIInChI=1S/C19H14INO3/c1-2-10-23-16-5-3-4-13(11-16)12-17-19(22)24-18(21-17)14-6-8-15(20)9-7-14/h2-9,11-12H,1,10H2
InChIKeyJVUDWBJCRCEFDJ-UHFFFAOYSA-N
MW431.23 g/mol
LogP4.20
Rot. Bonds5

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

2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2875207) has the molecular formula C19H14INO3 and a molecular weight of 431.23 g/mol. Its IUPAC name is 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2875207
Molecular FormulaC19H14INO3
Molecular Weight431.23 g/mol
Exact Mass431.00
IUPAC Name2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1cccc(C=C2N=C(c3ccc(I)cc3)OC2=O)c1
InChIInChI=1S/C19H14INO3/c1-2-10-23-16-5-3-4-13(11-16)12-17-19(22)24-18(21-17)14-6-8-15(20)9-7-14/h2-9,11-12H,1,10H2
InChIKeyJVUDWBJCRCEFDJ-UHFFFAOYSA-N
XLogP4.20
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3,4-dichlorophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672599
(4Z)-2-naphthalen-2-yl-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199434
(4Z)-4-[(3-prop-2-enoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6212811
(4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665542
(4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203438
(4Z)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203439
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667294
(4Z)-2-(4-phenylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665302
N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666449
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 2875488
(4Z)-2-(4-methylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203807
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2875207) is 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is C=CCOc1cccc(C=C2N=C(c3ccc(I)cc3)OC2=O)c1.
What is the InChIKey of 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JVUDWBJCRCEFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14INO3/c1-2-10-23-16-5-3-4-13(11-16)12-17-19(22)24-18(21-17)14-6-8-15(20)9-7-14/h2-9,11-12H,1,10H2.
What are the key properties of 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 431.23 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2875207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).