(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C19H16INO4 — CID 94849014

IUPAC(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1O
InChIInChI=1S/C19H16INO4/c1-3-24-16-10-12(8-14(20)17(16)22)9-15-19(23)25-18(21-15)13-6-4-11(2)5-7-13/h4-10,22H,3H2,1-2H3/b15-9-
InChIKeyDOXZZZYHRSRFER-DHDCSXOGSA-N
MW449.24 g/mol
LogP4.05
Rot. Bonds4

About (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 94849014) has the molecular formula C19H16INO4 and a molecular weight of 449.24 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID94849014
Molecular FormulaC19H16INO4
Molecular Weight449.24 g/mol
Exact Mass449.01
IUPAC Name(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1O
InChIInChI=1S/C19H16INO4/c1-3-24-16-10-12(8-14(20)17(16)22)9-15-19(23)25-18(21-15)13-6-4-11(2)5-7-13/h4-10,22H,3H2,1-2H3/b15-9-
InChIKeyDOXZZZYHRSRFER-DHDCSXOGSA-N
XLogP4.05
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664556
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668423
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330
(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664807
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19665689
(4Z)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662112
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665668
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 94849014) is (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1O.
What is the InChIKey of (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is DOXZZZYHRSRFER-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16INO4/c1-3-24-16-10-12(8-14(20)17(16)22)9-15-19(23)25-18(21-15)13-6-4-11(2)5-7-13/h4-10,22H,3H2,1-2H3/b15-9-.
What are the key properties of (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 449.24 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 94849014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).