2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one

C22H14BrFO3 — CID 4551292

IUPAC2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccccc2Br)Oc2cc(OCc3ccccc3F)ccc21
InChIInChI=1S/C22H14BrFO3/c23-18-7-3-1-5-14(18)11-21-22(25)17-10-9-16(12-20(17)27-21)26-13-15-6-2-4-8-19(15)24/h1-12H,13H2
InChIKeyAJKGQSAGMAOIDX-UHFFFAOYSA-N
MW425.25 g/mol
LogP5.78
Rot. Bonds4

About 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one

2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 4551292) has the molecular formula C22H14BrFO3 and a molecular weight of 425.25 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID4551292
Molecular FormulaC22H14BrFO3
Molecular Weight425.25 g/mol
Exact Mass424.01
IUPAC Name2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccccc2Br)Oc2cc(OCc3ccccc3F)ccc21
InChIInChI=1S/C22H14BrFO3/c23-18-7-3-1-5-14(18)11-21-22(25)17-10-9-16(12-20(17)27-21)26-13-15-6-2-4-8-19(15)24/h1-12H,13H2
InChIKeyAJKGQSAGMAOIDX-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.25
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2018517
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 3840251
(2Z)-6-[(2-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6517815
6-[(2-fluorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 1422839
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-6-[(2-fluorophenyl)methoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2025171
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one (CID 4551292) is 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one is O=C1C(=Cc2ccccc2Br)Oc2cc(OCc3ccccc3F)ccc21.
What is the InChIKey of 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is AJKGQSAGMAOIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFO3/c23-18-7-3-1-5-14(18)11-21-22(25)17-10-9-16(12-20(17)27-21)26-13-15-6-2-4-8-19(15)24/h1-12H,13H2.
What are the key properties of 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 425.25 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 4551292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).