[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate

C16H9I2NO5 — CID 6162634

IUPAC[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
SMILESCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I
InChIInChI=1S/C16H9I2NO5/c1-8(20)23-14-10(17)5-9(6-11(14)18)7-12-16(21)24-15(19-12)13-3-2-4-22-13/h2-7H,1H3/b12-7-
InChIKeyOLKYPHNANZRBQW-GHXNOFRVSA-N
MW549.06 g/mol
LogP3.76
Rot. Bonds3

About [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate

[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate (PubChem CID 6162634) has the molecular formula C16H9I2NO5 and a molecular weight of 549.06 g/mol. Its IUPAC name is [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
PubChem CID6162634
Molecular FormulaC16H9I2NO5
Molecular Weight549.06 g/mol
Exact Mass548.86
IUPAC Name[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
SMILESCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I
InChIInChI=1S/C16H9I2NO5/c1-8(20)23-14-10(17)5-9(6-11(14)18)7-12-16(21)24-15(19-12)13-3-2-4-22-13/h2-7H,1H3/b12-7-
InChIKeyOLKYPHNANZRBQW-GHXNOFRVSA-N
XLogP3.76
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 53.76
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-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 4606667
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3589004
[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6383831
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663543
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663247
(4Z)-2-(furan-2-yl)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663497
ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 1017130
methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 1017117
[2-ethoxy-4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4913334
2-(furan-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5124809
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663366
[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19663237

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate?
The IUPAC name of [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate (CID 6162634) is [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate.
What is the SMILES notation for [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate?
The canonical SMILES for [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate is CC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1I.
What is the InChIKey of [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate?
The InChIKey is OLKYPHNANZRBQW-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H9I2NO5/c1-8(20)23-14-10(17)5-9(6-11(14)18)7-12-16(21)24-15(19-12)13-3-2-4-22-13/h2-7H,1H3/b12-7-.
What are the key properties of [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate?
[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate has a molecular weight of 549.06 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate is sourced from PubChem (CID 6162634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).