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

C22H12BrFO4 — CID 3840251

IUPAC[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccccc1Br)C2=O)c1ccccc1F
InChIInChI=1S/C22H12BrFO4/c23-17-7-3-1-5-13(17)11-20-21(25)16-10-9-14(12-19(16)28-20)27-22(26)15-6-2-4-8-18(15)24/h1-12H
InChIKeyQEQRYBGCPDYLAB-UHFFFAOYSA-N
MW439.24 g/mol
LogP5.42
Rot. Bonds3

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

[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate (PubChem CID 3840251) has the molecular formula C22H12BrFO4 and a molecular weight of 439.24 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
PubChem CID3840251
Molecular FormulaC22H12BrFO4
Molecular Weight439.24 g/mol
Exact Mass437.99
IUPAC Name[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccccc1Br)C2=O)c1ccccc1F
InChIInChI=1S/C22H12BrFO4/c23-17-7-3-1-5-13(17)11-20-21(25)16-10-9-14(12-19(16)28-20)27-22(26)15-6-2-4-8-18(15)24/h1-12H
InChIKeyQEQRYBGCPDYLAB-UHFFFAOYSA-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-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 2021148
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 3632805
[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 19260914
2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 4551292
[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
CID 2024606
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 2033470
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 5264821
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
CID 163136137
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?
The IUPAC name of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate (CID 3840251) is [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?
The canonical SMILES for [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate is O=C(Oc1ccc2c(c1)OC(=Cc1ccccc1Br)C2=O)c1ccccc1F.
What is the InChIKey of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?
The InChIKey is QEQRYBGCPDYLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrFO4/c23-17-7-3-1-5-13(17)11-20-21(25)16-10-9-14(12-19(16)28-20)27-22(26)15-6-2-4-8-18(15)24/h1-12H.
What are the key properties of [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate?
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-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 [2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate is sourced from PubChem (CID 3840251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).