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

C21H9Br2Cl2NO5 — CID 126201711

IUPAC[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)cc(Br)c1OC(=O)c1ccco1
InChIInChI=1S/C21H9Br2Cl2NO5/c22-11-6-10(18(14(23)8-11)30-21(28)17-2-1-5-29-17)7-16-20(27)31-19(26-16)13-4-3-12(24)9-15(13)25/h1-9H/b16-7-
InChIKeyVOVVBPZOJNNQHJ-APSNUPSMSA-N
MW586.02 g/mol
LogP6.68
Rot. Bonds4

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

[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126201711) has the molecular formula C21H9Br2Cl2NO5 and a molecular weight of 586.02 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126201711
Molecular FormulaC21H9Br2Cl2NO5
Molecular Weight586.02 g/mol
Exact Mass582.82
IUPAC Name[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)cc(Br)c1OC(=O)c1ccco1
InChIInChI=1S/C21H9Br2Cl2NO5/c22-11-6-10(18(14(23)8-11)30-21(28)17-2-1-5-29-17)7-16-20(27)31-19(26-16)13-4-3-12(24)9-15(13)25/h1-9H/b16-7-
InChIKeyVOVVBPZOJNNQHJ-APSNUPSMSA-N
XLogP6.68
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.02
LogP ≤ 56.68
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-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198706
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126202380
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126201777
[2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19670415
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126202190
[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2896757
[2-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2897192
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
(4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670247
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126064308
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6293358
(4Z)-4-[(4,5-dibromofuran-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670086

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate (CID 126201711) is [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)cc(Br)c1OC(=O)c1ccco1.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is VOVVBPZOJNNQHJ-APSNUPSMSA-N. The full InChI is InChI=1S/C21H9Br2Cl2NO5/c22-11-6-10(18(14(23)8-11)30-21(28)17-2-1-5-29-17)7-16-20(27)31-19(26-16)13-4-3-12(24)9-15(13)25/h1-9H/b16-7-.
What are the key properties of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate?
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 586.02 g/mol, XLogP of 6.68, 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-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126201711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).