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

C19H13FINO5 — CID 3983661

IUPAC[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C19H13FINO5/c1-10(23)26-17-14(21)7-11(9-16(17)25-2)8-15-19(24)27-18(22-15)12-5-3-4-6-13(12)20/h3-9H,1-2H3
InChIKeyKMDNJYZDSACTKH-UHFFFAOYSA-N
MW481.22 g/mol
LogP3.71
Rot. Bonds4

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

[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 3983661) has the molecular formula C19H13FINO5 and a molecular weight of 481.22 g/mol. Its IUPAC name is [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
PubChem CID3983661
Molecular FormulaC19H13FINO5
Molecular Weight481.22 g/mol
Exact Mass480.98
IUPAC Name[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)cc(I)c1OC(C)=O
InChIInChI=1S/C19H13FINO5/c1-10(23)26-17-14(21)7-11(9-16(17)25-2)8-15-19(24)27-18(22-15)12-5-3-4-6-13(12)20/h3-9H,1-2H3
InChIKeyKMDNJYZDSACTKH-UHFFFAOYSA-N
XLogP3.71
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.22
LogP ≤ 53.71
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

2-(2-fluorophenyl)-4-[[3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2875345
(4Z)-2-(2-fluorophenyl)-4-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19668819
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] propanoate
CID 1098966
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3589004
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330
[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-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3119127
(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668795
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 740152

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (CID 3983661) is [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(C=C2N=C(c3ccccc3F)OC2=O)cc(I)c1OC(C)=O.
What is the InChIKey of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is KMDNJYZDSACTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FINO5/c1-10(23)26-17-14(21)7-11(9-16(17)25-2)8-15-19(24)27-18(22-15)12-5-3-4-6-13(12)20/h3-9H,1-2H3.
What are the key properties of [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 481.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 3983661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).