ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

C22H18Cl2INO6 — CID 19670380

IUPACethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OCC
InChIInChI=1S/C22H18Cl2INO6/c1-3-29-18-9-12(7-16(25)20(18)31-11-19(27)30-4-2)8-17-22(28)32-21(26-17)14-6-5-13(23)10-15(14)24/h5-10H,3-4,11H2,1-2H3/b17-8-
InChIKeyRSVAEGMXEBLAAM-IUXPMGMMSA-N
MW590.20 g/mol
LogP5.28
Rot. Bonds8

About ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate

ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 19670380) has the molecular formula C22H18Cl2INO6 and a molecular weight of 590.20 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
PubChem CID19670380
Molecular FormulaC22H18Cl2INO6
Molecular Weight590.20 g/mol
Exact Mass588.96
IUPAC Nameethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OCC
InChIInChI=1S/C22H18Cl2INO6/c1-3-29-18-9-12(7-16(25)20(18)31-11-19(27)30-4-2)8-17-22(28)32-21(26-17)14-6-5-13(23)10-15(14)24/h5-10H,3-4,11H2,1-2H3/b17-8-
InChIKeyRSVAEGMXEBLAAM-IUXPMGMMSA-N
XLogP5.28
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.20
LogP ≤ 55.28
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'}

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Related Compounds

ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137
ethyl 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19664324
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19670371
[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19664233
(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670399
(4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670040
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670351
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19664666
(4Z)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670168
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19665689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 19670380) is ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1OCC.
What is the InChIKey of ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
The InChIKey is RSVAEGMXEBLAAM-IUXPMGMMSA-N. The full InChI is InChI=1S/C22H18Cl2INO6/c1-3-29-18-9-12(7-16(25)20(18)31-11-19(27)30-4-2)8-17-22(28)32-21(26-17)14-6-5-13(23)10-15(14)24/h5-10H,3-4,11H2,1-2H3/b17-8-.
What are the key properties of ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 590.20 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 19670380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).