[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate

C20H16INO5 — CID 19671529

IUPAC[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C20H16INO5/c1-11-8-14(5-6-15(11)21)19-22-16(20(24)27-19)9-13-4-7-17(26-12(2)23)18(10-13)25-3/h4-10H,1-3H3/b16-9-
InChIKeyNAAZDBZJIQIYMO-SXGWCWSVSA-N
MW477.25 g/mol
LogP3.88
Rot. Bonds4

About [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate

[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 19671529) has the molecular formula C20H16INO5 and a molecular weight of 477.25 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID19671529
Molecular FormulaC20H16INO5
Molecular Weight477.25 g/mol
Exact Mass477.01
IUPAC Name[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C20H16INO5/c1-11-8-14(5-6-15(11)21)19-22-16(20(24)27-19)9-13-4-7-17(26-12(2)23)18(10-13)25-3/h4-10H,1-3H3/b16-9-
InChIKeyNAAZDBZJIQIYMO-SXGWCWSVSA-N
XLogP3.88
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.25
LogP ≤ 53.88
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

[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19671673
[2-acetyloxy-4-[(Z)-[2-(3,4-dimethylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6065342
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 19672020
(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671608
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671764
[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
[4-[[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4582721
[2-acetyloxy-4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1098800
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 26475097

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (CID 19671529) is [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is NAAZDBZJIQIYMO-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16INO5/c1-11-8-14(5-6-15(11)21)19-22-16(20(24)27-19)9-13-4-7-17(26-12(2)23)18(10-13)25-3/h4-10H,1-3H3/b16-9-.
What are the key properties of [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 477.25 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 19671529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).