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

C20H15BrClNO5 — CID 1049080

IUPAC[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H15BrClNO5/c1-3-26-17-10-12(8-15(22)18(17)27-11(2)24)9-16-20(25)28-19(23-16)13-6-4-5-7-14(13)21/h4-10H,3H2,1-2H3/b16-9+
InChIKeyGTHOTRINYWORTF-CXUHLZMHSA-N
MW464.70 g/mol
LogP4.77
Rot. Bonds5

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

[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate (PubChem CID 1049080) has the molecular formula C20H15BrClNO5 and a molecular weight of 464.70 g/mol. Its IUPAC name is [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
PubChem CID1049080
Molecular FormulaC20H15BrClNO5
Molecular Weight464.70 g/mol
Exact Mass462.98
IUPAC Name[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H15BrClNO5/c1-3-26-17-10-12(8-15(22)18(17)27-11(2)24)9-16-20(25)28-19(23-16)13-6-4-5-7-14(13)21/h4-10H,3H2,1-2H3/b16-9+
InChIKeyGTHOTRINYWORTF-CXUHLZMHSA-N
XLogP4.77
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 54.77
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

[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
CID 19669483
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669439
(4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669509
[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
[2-chloro-4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 1049065
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669295
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669402
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669436
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] 2-methylbenzoate
CID 19669598

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate (CID 1049080) is [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate is CCOc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
The InChIKey is GTHOTRINYWORTF-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H15BrClNO5/c1-3-26-17-10-12(8-15(22)18(17)27-11(2)24)9-16-20(25)28-19(23-16)13-6-4-5-7-14(13)21/h4-10H,3H2,1-2H3/b16-9+.
What are the key properties of [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate?
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate has a molecular weight of 464.70 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate is sourced from PubChem (CID 1049080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).