[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

C18H13Br2NO5 — CID 19663237

IUPAC[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1Br
InChIInChI=1S/C18H13Br2NO5/c1-2-4-15(22)25-16-11(19)7-10(8-12(16)20)9-13-18(23)26-17(21-13)14-5-3-6-24-14/h3,5-9H,2,4H2,1H3/b13-9-
InChIKeySCPOMWDEAIJGMY-LCYFTJDESA-N
MW483.11 g/mol
LogP4.85
Rot. Bonds5

About [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (PubChem CID 19663237) has the molecular formula C18H13Br2NO5 and a molecular weight of 483.11 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
PubChem CID19663237
Molecular FormulaC18H13Br2NO5
Molecular Weight483.11 g/mol
Exact Mass480.92
IUPAC Name[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1Br
InChIInChI=1S/C18H13Br2NO5/c1-2-4-15(22)25-16-11(19)7-10(8-12(16)20)9-13-18(23)26-17(21-13)14-5-3-6-24-14/h3,5-9H,2,4H2,1H3/b13-9-
InChIKeySCPOMWDEAIJGMY-LCYFTJDESA-N
XLogP4.85
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.11
LogP ≤ 54.85
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

[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669245
(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663204
(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663193
[2-bromo-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19665374
[4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 4606667
[4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] acetate
CID 6162634
(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663383
(4Z)-4-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663297
[2-bromo-4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] butanoate
CID 19671123
[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674600
2-(furan-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5124809
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663543

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (CID 19663237) is [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.
What is the SMILES notation for [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is CCCC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The InChIKey is SCPOMWDEAIJGMY-LCYFTJDESA-N. The full InChI is InChI=1S/C18H13Br2NO5/c1-2-4-15(22)25-16-11(19)7-10(8-12(16)20)9-13-18(23)26-17(21-13)14-5-3-6-24-14/h3,5-9H,2,4H2,1H3/b13-9-.
What are the key properties of [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
[2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate has a molecular weight of 483.11 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(Z)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is sourced from PubChem (CID 19663237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).