[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate

C22H12BrClO4 — CID 2022079

IUPAC[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H12BrClO4/c23-15-5-1-13(2-6-15)11-20-21(25)18-10-9-17(12-19(18)28-20)27-22(26)14-3-7-16(24)8-4-14/h1-12H/b20-11-
InChIKeyFEJLOESYYPHYRC-JAIQZWGSSA-N
MW455.69 g/mol
LogP5.94
Rot. Bonds3

About [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate

[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate (PubChem CID 2022079) has the molecular formula C22H12BrClO4 and a molecular weight of 455.69 g/mol. Its IUPAC name is [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
PubChem CID2022079
Molecular FormulaC22H12BrClO4
Molecular Weight455.69 g/mol
Exact Mass453.96
IUPAC Name[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H12BrClO4/c23-15-5-1-13(2-6-15)11-20-21(25)18-10-9-17(12-19(18)28-20)27-22(26)14-3-7-16(24)8-4-14/h1-12H/b20-11-
InChIKeyFEJLOESYYPHYRC-JAIQZWGSSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 55.94
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

[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 4-chlorobenzoate
CID 5264330
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 5264446
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 19260808
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
CID 163174521

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The IUPAC name of [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate (CID 2022079) is [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The canonical SMILES for [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate is O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
The InChIKey is FEJLOESYYPHYRC-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H12BrClO4/c23-15-5-1-13(2-6-15)11-20-21(25)18-10-9-17(12-19(18)28-20)27-22(26)14-3-7-16(24)8-4-14/h1-12H/b20-11-.
What are the key properties of [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate?
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate has a molecular weight of 455.69 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate is sourced from PubChem (CID 2022079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).