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

C25H17BrClNO5 — CID 21216662

IUPAC[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C25H17BrClNO5/c1-2-31-22-14-15(11-12-21(22)32-24(29)16-7-3-5-9-18(16)26)13-20-25(30)33-23(28-20)17-8-4-6-10-19(17)27/h3-14H,2H2,1H3/b20-13-
InChIKeyWSJGOEFLGIBKNH-MOSHPQCFSA-N
MW526.77 g/mol
LogP6.06
Rot. Bonds6

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

[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate (PubChem CID 21216662) has the molecular formula C25H17BrClNO5 and a molecular weight of 526.77 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate
PubChem CID21216662
Molecular FormulaC25H17BrClNO5
Molecular Weight526.77 g/mol
Exact Mass525.00
IUPAC Name[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C25H17BrClNO5/c1-2-31-22-14-15(11-12-21(22)32-24(29)16-7-3-5-9-18(16)26)13-20-25(30)33-23(28-20)17-8-4-6-10-19(17)27/h3-14H,2H2,1H3/b20-13-
InChIKeyWSJGOEFLGIBKNH-MOSHPQCFSA-N
XLogP6.06
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 56.06
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-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 126196540
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664152
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[4-[[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 3930547
(4Z)-4-[(4-butan-2-yloxy-3-ethoxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664346
2-[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 17480139
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
CID 3972924
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
CID 19669483
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 126015752

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate?
The IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate (CID 21216662) is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate is CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate?
The InChIKey is WSJGOEFLGIBKNH-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H17BrClNO5/c1-2-31-22-14-15(11-12-21(22)32-24(29)16-7-3-5-9-18(16)26)13-20-25(30)33-23(28-20)17-8-4-6-10-19(17)27/h3-14H,2H2,1H3/b20-13-.
What are the key properties of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate?
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate has a molecular weight of 526.77 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 21216662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).