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

C21H17BrClNO5 — CID 19669715

IUPAC[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OC
InChIInChI=1S/C21H17BrClNO5/c1-3-5-18(25)28-19-15(23)8-12(10-17(19)27-2)9-16-21(26)29-20(24-16)13-6-4-7-14(22)11-13/h4,6-11H,3,5H2,1-2H3/b16-9-
InChIKeyZOLADTHMDBBGRC-SXGWCWSVSA-N
MW478.73 g/mol
LogP5.16
Rot. Bonds6

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

[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate (PubChem CID 19669715) has the molecular formula C21H17BrClNO5 and a molecular weight of 478.73 g/mol. Its IUPAC name is [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate
PubChem CID19669715
Molecular FormulaC21H17BrClNO5
Molecular Weight478.73 g/mol
Exact Mass477.00
IUPAC Name[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OC
InChIInChI=1S/C21H17BrClNO5/c1-3-5-18(25)28-19-15(23)8-12(10-17(19)27-2)9-16-21(26)29-20(24-16)13-6-4-7-14(22)11-13/h4,6-11H,3,5H2,1-2H3/b16-9-
InChIKeyZOLADTHMDBBGRC-SXGWCWSVSA-N
XLogP5.16
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 55.16
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-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] butanoate
CID 19669703
[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414618
[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674602
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
CID 19662780
[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19667364
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470
[2-bromo-4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19672646
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 22305587
methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 78414641

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate?
The IUPAC name of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate (CID 19669715) is [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate.
What is the SMILES notation for [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate?
The canonical SMILES for [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate is CCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1OC.
What is the InChIKey of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate?
The InChIKey is ZOLADTHMDBBGRC-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H17BrClNO5/c1-3-5-18(25)28-19-15(23)8-12(10-17(19)27-2)9-16-21(26)29-20(24-16)13-6-4-7-14(22)11-13/h4,6-11H,3,5H2,1-2H3/b16-9-.
What are the key properties of [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate?
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate has a molecular weight of 478.73 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenyl] butanoate is sourced from PubChem (CID 19669715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).