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

C23H17BrO4 — CID 4861283

IUPAC2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(COc2ccc3c(c2)OC(=Cc2cccc(Br)c2)C3=O)cc1
InChIInChI=1S/C23H17BrO4/c1-26-18-7-5-15(6-8-18)14-27-19-9-10-20-21(13-19)28-22(23(20)25)12-16-3-2-4-17(24)11-16/h2-13H,14H2,1H3
InChIKeyMTSHMTFRFVVBOW-UHFFFAOYSA-N
MW437.29 g/mol
LogP5.65
Rot. Bonds5

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

2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one (PubChem CID 4861283) has the molecular formula C23H17BrO4 and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
PubChem CID4861283
Molecular FormulaC23H17BrO4
Molecular Weight437.29 g/mol
Exact Mass436.03
IUPAC Name2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(COc2ccc3c(c2)OC(=Cc2cccc(Br)c2)C3=O)cc1
InChIInChI=1S/C23H17BrO4/c1-26-18-7-5-15(6-8-18)14-27-19-9-10-20-21(13-19)28-22(23(20)25)12-16-3-2-4-17(24)11-16/h2-13H,14H2,1H3
InChIKeyMTSHMTFRFVVBOW-UHFFFAOYSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
CID 6532616
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 5266521
(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 6317829
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861249
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one (CID 4861283) is 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one is COc1ccc(COc2ccc3c(c2)OC(=Cc2cccc(Br)c2)C3=O)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is MTSHMTFRFVVBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO4/c1-26-18-7-5-15(6-8-18)14-27-19-9-10-20-21(13-19)28-22(23(20)25)12-16-3-2-4-17(24)11-16/h2-13H,14H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one?
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 437.29 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 4861283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).