[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate

C20H16INO5 — CID 5125330

IUPAC[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C20H16INO5/c1-3-25-17-11-13(9-15(21)18(17)26-12(2)23)10-16-20(24)27-19(22-16)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyYYNZIFNTIFZZMK-UHFFFAOYSA-N
MW477.25 g/mol
LogP3.96
Rot. Bonds5

About [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate

[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 5125330) has the molecular formula C20H16INO5 and a molecular weight of 477.25 g/mol. Its IUPAC name is [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
PubChem CID5125330
Molecular FormulaC20H16INO5
Molecular Weight477.25 g/mol
Exact Mass477.01
IUPAC Name[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C20H16INO5/c1-3-25-17-11-13(9-15(21)18(17)26-12(2)23)10-16-20(24)27-19(22-16)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyYYNZIFNTIFZZMK-UHFFFAOYSA-N
XLogP3.96
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.25
LogP ≤ 53.96
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19665689
[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3272863
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665668
[2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665102
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 1049065
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663700
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-bromo-6-ethoxyphenyl] acetate
CID 19666203
(4Z)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665442
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665514

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (CID 5125330) is [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is CCOc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(I)c1OC(C)=O.
What is the InChIKey of [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is YYNZIFNTIFZZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16INO5/c1-3-25-17-11-13(9-15(21)18(17)26-12(2)23)10-16-20(24)27-19(22-16)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 477.25 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 5125330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).