[2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate

C21H17I2NO5 — CID 19670569

IUPAC[2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H17I2NO5/c1-3-4-18(25)28-19-15(23)9-12(11-17(19)27-2)10-16-21(26)29-20(24-16)13-5-7-14(22)8-6-13/h5-11H,3-4H2,1-2H3/b16-10-
InChIKeyDRVFCEWATYCVGY-YBEGLDIGSA-N
MW617.18 g/mol
LogP4.95
Rot. Bonds6

About [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate

[2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate (PubChem CID 19670569) has the molecular formula C21H17I2NO5 and a molecular weight of 617.18 g/mol. Its IUPAC name is [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate.

Molecular Properties

Compound Name[2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate
PubChem CID19670569
Molecular FormulaC21H17I2NO5
Molecular Weight617.18 g/mol
Exact Mass616.92
IUPAC Name[2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC
InChIInChI=1S/C21H17I2NO5/c1-3-4-18(25)28-19-15(23)9-12(11-17(19)27-2)10-16-21(26)29-20(24-16)13-5-7-14(22)8-6-13/h5-11H,3-4H2,1-2H3/b16-10-
InChIKeyDRVFCEWATYCVGY-YBEGLDIGSA-N
XLogP4.95
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.18
LogP ≤ 54.95
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-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] butanoate
CID 19669703
[2-bromo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19670560
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] propanoate
CID 19672654
[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414618
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19671673
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
[2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667351
[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674602
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667
(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670826

Frequently Asked Questions

What is the IUPAC name of [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate?
The IUPAC name of [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate (CID 19670569) is [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate.
What is the SMILES notation for [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate?
The canonical SMILES for [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate is CCCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC.
What is the InChIKey of [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate?
The InChIKey is DRVFCEWATYCVGY-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H17I2NO5/c1-3-4-18(25)28-19-15(23)9-12(11-17(19)27-2)10-16-21(26)29-20(24-16)13-5-7-14(22)8-6-13/h5-11H,3-4H2,1-2H3/b16-10-.
What are the key properties of [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate?
[2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate has a molecular weight of 617.18 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-4-[(Z)-[2-(4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] butanoate is sourced from PubChem (CID 19670569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).