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

C22H13Br2NO5 — CID 126201777

IUPAC[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccco3)C(=O)O2)c1
InChIInChI=1S/C22H13Br2NO5/c1-12-4-2-5-13(8-12)20-25-17(21(26)30-20)10-14-9-15(23)11-16(24)19(14)29-22(27)18-6-3-7-28-18/h2-11H,1H3/b17-10-
InChIKeyQUKYHTHGGIKXGY-YVLHZVERSA-N
MW531.16 g/mol
LogP5.68
Rot. Bonds4

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

[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126201777) has the molecular formula C22H13Br2NO5 and a molecular weight of 531.16 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126201777
Molecular FormulaC22H13Br2NO5
Molecular Weight531.16 g/mol
Exact Mass528.92
IUPAC Name[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccco3)C(=O)O2)c1
InChIInChI=1S/C22H13Br2NO5/c1-12-4-2-5-13(8-12)20-25-17(21(26)30-20)10-14-9-15(23)11-16(24)19(14)29-22(27)18-6-3-7-28-18/h2-11H,1H3/b17-10-
InChIKeyQUKYHTHGGIKXGY-YVLHZVERSA-N
XLogP5.68
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.16
LogP ≤ 55.68
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

[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126202190
[2,4-dibromo-6-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126200067
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 126196099
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126201711
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate
CID 126198011
[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2896757
[2-ethoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2279793
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126196076
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126200825
(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6067183
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (CID 126201777) is [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is Cc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3ccco3)C(=O)O2)c1.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is QUKYHTHGGIKXGY-YVLHZVERSA-N. The full InChI is InChI=1S/C22H13Br2NO5/c1-12-4-2-5-13(8-12)20-25-17(21(26)30-20)10-14-9-15(23)11-16(24)19(14)29-22(27)18-6-3-7-28-18/h2-11H,1H3/b17-10-.
What are the key properties of [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 531.16 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126201777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).