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

C23H17BrO3 — CID 3904736

IUPAC2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
SMILESCc1ccccc1COc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C23H17BrO3/c1-15-4-2-3-5-17(15)14-26-19-10-11-20-21(13-19)27-22(23(20)25)12-16-6-8-18(24)9-7-16/h2-13H,14H2,1H3
InChIKeyOZGLOOBJDDDSDL-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.95
Rot. Bonds4

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

2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one (PubChem CID 3904736) has the molecular formula C23H17BrO3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
PubChem CID3904736
Molecular FormulaC23H17BrO3
Molecular Weight421.29 g/mol
Exact Mass420.04
IUPAC Name2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
SMILESCc1ccccc1COc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O
InChIInChI=1S/C23H17BrO3/c1-15-4-2-3-5-17(15)14-26-19-10-11-20-21(13-19)27-22(23(20)25)12-16-6-8-18(24)9-7-16/h2-13H,14H2,1H3
InChIKeyOZGLOOBJDDDSDL-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.95
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

2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 3880430
2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5096301
(2Z)-6-[(2-methylphenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
CID 6532546
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
CID 6532616
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-[(2,5-dimethylphenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3323511
6-[(2-chlorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3538773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one (CID 3904736) is 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one is Cc1ccccc1COc1ccc2c(c1)OC(=Cc1ccc(Br)cc1)C2=O.
What is the InChIKey of 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is OZGLOOBJDDDSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO3/c1-15-4-2-3-5-17(15)14-26-19-10-11-20-21(13-19)27-22(23(20)25)12-16-6-8-18(24)9-7-16/h2-13H,14H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 421.29 g/mol, XLogP of 5.95, 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-methylphenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 3904736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).