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

C17H12INO6 — CID 3589004

IUPAC[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(C=C2N=C(c3ccco3)OC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C17H12INO6/c1-9(20)24-15-11(18)6-10(8-14(15)22-2)7-12-17(21)25-16(19-12)13-4-3-5-23-13/h3-8H,1-2H3
InChIKeyFYNBWEVBJLIRNA-UHFFFAOYSA-N
MW453.19 g/mol
LogP3.16
Rot. Bonds4

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

[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 3589004) has the molecular formula C17H12INO6 and a molecular weight of 453.19 g/mol. Its IUPAC name is [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
PubChem CID3589004
Molecular FormulaC17H12INO6
Molecular Weight453.19 g/mol
Exact Mass452.97
IUPAC Name[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(C=C2N=C(c3ccco3)OC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C17H12INO6/c1-9(20)24-15-11(18)6-10(8-14(15)22-2)7-12-17(21)25-16(19-12)13-4-3-5-23-13/h3-8H,1-2H3
InChIKeyFYNBWEVBJLIRNA-UHFFFAOYSA-N
XLogP3.16
TPSA87.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 6162634
(4Z)-2-(furan-2-yl)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663497
2-(furan-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5124809
ethyl 2-[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 1017130
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3983661
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330
(4Z)-2-(furan-2-yl)-4-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19663394
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
methyl 2-[2-ethoxy-4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-iodophenoxy]acetate
CID 1017117
[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3119127

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (CID 3589004) is [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(C=C2N=C(c3ccco3)OC2=O)cc(I)c1OC(C)=O.
What is the InChIKey of [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is FYNBWEVBJLIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO6/c1-9(20)24-15-11(18)6-10(8-14(15)22-2)7-12-17(21)25-16(19-12)13-4-3-5-23-13/h3-8H,1-2H3.
What are the key properties of [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 453.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 3589004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).