[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

C22H11BrCl2O4 — CID 5264446

IUPAC[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C22H11BrCl2O4/c23-14-4-1-12(2-5-14)22(27)28-16-7-8-17-19(11-16)29-20(21(17)26)9-13-3-6-15(24)10-18(13)25/h1-11H
InChIKeyXUXUBMUSLLHXOT-UHFFFAOYSA-N
MW490.14 g/mol
LogP6.59
Rot. Bonds3

About [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (PubChem CID 5264446) has the molecular formula C22H11BrCl2O4 and a molecular weight of 490.14 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
PubChem CID5264446
Molecular FormulaC22H11BrCl2O4
Molecular Weight490.14 g/mol
Exact Mass487.92
IUPAC Name[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C22H11BrCl2O4/c23-14-4-1-12(2-5-14)22(27)28-16-7-8-17-19(11-16)29-20(21(17)26)9-13-3-6-15(24)10-18(13)25/h1-11H
InChIKeyXUXUBMUSLLHXOT-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.14
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 6316010
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 3901208
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274916
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 3984008
4-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163163647
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176
[(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397691
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (CID 5264446) is [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is O=C(Oc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The InChIKey is XUXUBMUSLLHXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrCl2O4/c23-14-4-1-12(2-5-14)22(27)28-16-7-8-17-19(11-16)29-20(21(17)26)9-13-3-6-15(24)10-18(13)25/h1-11H.
What are the key properties of [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate has a molecular weight of 490.14 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is sourced from PubChem (CID 5264446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).