2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one

C22H14BrClO3 — CID 3880430

IUPAC2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(Br)cc2)Oc2cc(OCc3ccccc3Cl)ccc21
InChIInChI=1S/C22H14BrClO3/c23-16-7-5-14(6-8-16)11-21-22(25)18-10-9-17(12-20(18)27-21)26-13-15-3-1-2-4-19(15)24/h1-12H,13H2
InChIKeyFOEFCUMPJFKGQO-UHFFFAOYSA-N
MW441.71 g/mol
LogP6.30
Rot. Bonds4

About 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one

2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 3880430) has the molecular formula C22H14BrClO3 and a molecular weight of 441.71 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID3880430
Molecular FormulaC22H14BrClO3
Molecular Weight441.71 g/mol
Exact Mass439.98
IUPAC Name2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(Br)cc2)Oc2cc(OCc3ccccc3Cl)ccc21
InChIInChI=1S/C22H14BrClO3/c23-16-7-5-14(6-8-16)11-21-22(25)18-10-9-17(12-20(18)27-21)26-13-15-3-1-2-4-19(15)24/h1-12H,13H2
InChIKeyFOEFCUMPJFKGQO-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chlorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3538773
2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 3904736
6-[(2-chlorophenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 4244641
(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 2032890
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265807
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265805
2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261054
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2005834

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one (CID 3880430) is 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one is O=C1C(=Cc2ccc(Br)cc2)Oc2cc(OCc3ccccc3Cl)ccc21.
What is the InChIKey of 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is FOEFCUMPJFKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClO3/c23-16-7-5-14(6-8-16)11-21-22(25)18-10-9-17(12-20(18)27-21)26-13-15-3-1-2-4-19(15)24/h1-12H,13H2.
What are the key properties of 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one?
2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 441.71 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 3880430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).