[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

C23H12Br3NO4 — CID 19669478

IUPAC[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESO=C1OC(c2ccccc2Br)=N/C1=C\c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C23H12Br3NO4/c24-16-9-5-4-8-15(16)21-27-19(23(29)31-21)12-13-10-17(25)20(18(26)11-13)30-22(28)14-6-2-1-3-7-14/h1-12H/b19-12-
InChIKeyNSYLBLLFCBRMSD-UNOMPAQXSA-N
MW606.06 g/mol
LogP6.54
Rot. Bonds4

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

[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19669478) has the molecular formula C23H12Br3NO4 and a molecular weight of 606.06 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
PubChem CID19669478
Molecular FormulaC23H12Br3NO4
Molecular Weight606.06 g/mol
Exact Mass602.83
IUPAC Name[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESO=C1OC(c2ccccc2Br)=N/C1=C\c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C23H12Br3NO4/c24-16-9-5-4-8-15(16)21-27-19(23(29)31-21)12-13-10-17(25)20(18(26)11-13)30-22(28)14-6-2-1-3-7-14/h1-12H/b19-12-
InChIKeyNSYLBLLFCBRMSD-UNOMPAQXSA-N
XLogP6.54
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.06
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,6-dibromo-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19669024
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669245
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
CID 19669483
[2,6-dibromo-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19663928
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzoate
CID 19669587
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
CID 19669593
[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19663118
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19674931
[2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19670415
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668153
[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19669940

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19669478) is [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is O=C1OC(c2ccccc2Br)=N/C1=C\c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The InChIKey is NSYLBLLFCBRMSD-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H12Br3NO4/c24-16-9-5-4-8-15(16)21-27-19(23(29)31-21)12-13-10-17(25)20(18(26)11-13)30-22(28)14-6-2-1-3-7-14/h1-12H/b19-12-.
What are the key properties of [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 606.06 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19669478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).