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

C19H14INO3 — CID 2203438

IUPAC(4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1ccc(/C=C2/N=C(c3cccc(I)c3)OC2=O)cc1
InChIInChI=1S/C19H14INO3/c1-2-10-23-16-8-6-13(7-9-16)11-17-19(22)24-18(21-17)14-4-3-5-15(20)12-14/h2-9,11-12H,1,10H2/b17-11+
InChIKeyRZXJPVUSUWQYOT-GZTJUZNOSA-N
MW431.23 g/mol
LogP4.20
Rot. Bonds5

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

(4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2203438) has the molecular formula C19H14INO3 and a molecular weight of 431.23 g/mol. Its IUPAC name is (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2203438
Molecular FormulaC19H14INO3
Molecular Weight431.23 g/mol
Exact Mass431.00
IUPAC Name(4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESC=CCOc1ccc(/C=C2/N=C(c3cccc(I)c3)OC2=O)cc1
InChIInChI=1S/C19H14INO3/c1-2-10-23-16-8-6-13(7-9-16)11-17-19(22)24-18(21-17)14-4-3-5-15(20)12-14/h2-9,11-12H,1,10H2/b17-11+
InChIKeyRZXJPVUSUWQYOT-GZTJUZNOSA-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-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203439
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092
(4Z)-2-naphthalen-2-yl-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199460
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886
4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4152824
2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875207
(4Z)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662014
(4Z)-2-(3-bromophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669676
2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
(4Z)-2-(2-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203780
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672599

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2203438) is (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is C=CCOc1ccc(/C=C2/N=C(c3cccc(I)c3)OC2=O)cc1.
What is the InChIKey of (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RZXJPVUSUWQYOT-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H14INO3/c1-2-10-23-16-8-6-13(7-9-16)11-17-19(22)24-18(21-17)14-4-3-5-15(20)12-14/h2-9,11-12H,1,10H2/b17-11+.
What are the key properties of (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-iodophenyl)-4-[(4-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 (4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2203438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).