[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate

C20H15Cl2NO5 — CID 1049065

IUPAC[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H15Cl2NO5/c1-3-26-17-9-12(7-15(22)18(17)27-11(2)24)8-16-20(25)28-19(23-16)13-5-4-6-14(21)10-13/h4-10H,3H2,1-2H3/b16-8-
InChIKeyUOIYCVSDYDMICP-PXNMLYILSA-N
MW420.25 g/mol
LogP4.66
Rot. Bonds5

About [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate

[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate (PubChem CID 1049065) has the molecular formula C20H15Cl2NO5 and a molecular weight of 420.25 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
PubChem CID1049065
Molecular FormulaC20H15Cl2NO5
Molecular Weight420.25 g/mol
Exact Mass419.03
IUPAC Name[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H15Cl2NO5/c1-3-26-17-9-12(7-15(22)18(17)27-11(2)24)8-16-20(25)28-19(23-16)13-5-4-6-14(21)10-13/h4-10H,3H2,1-2H3/b16-8-
InChIKeyUOIYCVSDYDMICP-PXNMLYILSA-N
XLogP4.66
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1100181
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665621
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
CID 19662780
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811
[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] propanoate
CID 19662291
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662090

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate?
The IUPAC name of [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate (CID 1049065) is [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate.
What is the SMILES notation for [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate?
The canonical SMILES for [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate is CCOc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate?
The InChIKey is UOIYCVSDYDMICP-PXNMLYILSA-N. The full InChI is InChI=1S/C20H15Cl2NO5/c1-3-26-17-9-12(7-15(22)18(17)27-11(2)24)8-16-20(25)28-19(23-16)13-5-4-6-14(21)10-13/h4-10H,3H2,1-2H3/b16-8-.
What are the key properties of [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate?
[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate has a molecular weight of 420.25 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate is sourced from PubChem (CID 1049065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).