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

C22H12BrFO4 — CID 2018603

IUPAC[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C22H12BrFO4/c23-15-3-1-2-13(10-15)11-20-21(25)18-9-8-17(12-19(18)28-20)27-22(26)14-4-6-16(24)7-5-14/h1-12H/b20-11-
InChIKeyAJBNJQPOGACYAD-JAIQZWGSSA-N
MW439.24 g/mol
LogP5.42
Rot. Bonds3

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

[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (PubChem CID 2018603) has the molecular formula C22H12BrFO4 and a molecular weight of 439.24 g/mol. Its IUPAC name is [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
PubChem CID2018603
Molecular FormulaC22H12BrFO4
Molecular Weight439.24 g/mol
Exact Mass437.99
IUPAC Name[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C22H12BrFO4/c23-15-3-1-2-13(10-15)11-20-21(25)18-9-8-17(12-19(18)28-20)27-22(26)14-4-6-16(24)7-5-14/h1-12H/b20-11-
InChIKeyAJBNJQPOGACYAD-JAIQZWGSSA-N
XLogP5.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.24
LogP ≤ 55.42
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-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4729605
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3430286
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5264598
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315613
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The IUPAC name of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate (CID 2018603) is [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate.
What is the SMILES notation for [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The canonical SMILES for [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)c1ccc(F)cc1.
What is the InChIKey of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
The InChIKey is AJBNJQPOGACYAD-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H12BrFO4/c23-15-3-1-2-13(10-15)11-20-21(25)18-9-8-17(12-19(18)28-20)27-22(26)14-4-6-16(24)7-5-14/h1-12H/b20-11-.
What are the key properties of [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate?
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate has a molecular weight of 439.24 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate is sourced from PubChem (CID 2018603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).