[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate

C21H15BrClNO5 — CID 5011362

IUPAC[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(C=C2N=C(C=Cc3ccc(Cl)cc3)OC2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C21H15BrClNO5/c1-12(25)28-20-16(22)9-14(11-18(20)27-2)10-17-21(26)29-19(24-17)8-5-13-3-6-15(23)7-4-13/h3-11H,1-2H3
InChIKeyOAQSAGUSIBPBTM-UHFFFAOYSA-N
MW476.71 g/mol
LogP5.05
Rot. Bonds5

About [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate

[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate (PubChem CID 5011362) has the molecular formula C21H15BrClNO5 and a molecular weight of 476.71 g/mol. Its IUPAC name is [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
PubChem CID5011362
Molecular FormulaC21H15BrClNO5
Molecular Weight476.71 g/mol
Exact Mass474.98
IUPAC Name[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(C=C2N=C(C=Cc3ccc(Cl)cc3)OC2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C21H15BrClNO5/c1-12(25)28-20-16(22)9-14(11-18(20)27-2)10-17-21(26)29-19(24-17)8-5-13-3-6-15(23)7-4-13/h3-11H,1-2H3
InChIKeyOAQSAGUSIBPBTM-UHFFFAOYSA-N
XLogP5.05
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 55.05
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-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 1049619
[2-methoxy-5-[(Z)-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6088782
4-[(4-chlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 4202958
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 45105493
[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
[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]-2,6-dimethoxyphenyl] acetate
CID 19672584
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 2875503
(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6039777
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 94848992

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate (CID 5011362) is [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate is COc1cc(C=C2N=C(C=Cc3ccc(Cl)cc3)OC2=O)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate?
The InChIKey is OAQSAGUSIBPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClNO5/c1-12(25)28-20-16(22)9-14(11-18(20)27-2)10-17-21(26)29-19(24-17)8-5-13-3-6-15(23)7-4-13/h3-11H,1-2H3.
What are the key properties of [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate?
[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate has a molecular weight of 476.71 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 5011362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).