2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one

C24H19BrO5 — CID 4861249

IUPAC2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1cccc(COc2ccc3c(c2)OC(=Cc2cc(Br)ccc2OC)C3=O)c1
InChIInChI=1S/C24H19BrO5/c1-27-18-5-3-4-15(10-18)14-29-19-7-8-20-22(13-19)30-23(24(20)26)12-16-11-17(25)6-9-21(16)28-2/h3-13H,14H2,1-2H3
InChIKeyPRIFWYZGUMQJJT-UHFFFAOYSA-N
MW467.32 g/mol
LogP5.66
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one

2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one (PubChem CID 4861249) has the molecular formula C24H19BrO5 and a molecular weight of 467.32 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
PubChem CID4861249
Molecular FormulaC24H19BrO5
Molecular Weight467.32 g/mol
Exact Mass466.04
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1cccc(COc2ccc3c(c2)OC(=Cc2cc(Br)ccc2OC)C3=O)c1
InChIInChI=1S/C24H19BrO5/c1-27-18-5-3-4-15(10-18)14-29-19-7-8-20-22(13-19)30-23(24(20)26)12-16-11-17(25)6-9-21(16)28-2/h3-13H,14H2,1-2H3
InChIKeyPRIFWYZGUMQJJT-UHFFFAOYSA-N
XLogP5.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.32
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6519974
6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3691846
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 2025832
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 2027367
6-[(3-methoxyphenyl)methoxy]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
CID 4861266
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266097
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
2-[[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4901216

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one (CID 4861249) is 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one is COc1cccc(COc2ccc3c(c2)OC(=Cc2cc(Br)ccc2OC)C3=O)c1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is PRIFWYZGUMQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrO5/c1-27-18-5-3-4-15(10-18)14-29-19-7-8-20-22(13-19)30-23(24(20)26)12-16-11-17(25)6-9-21(16)28-2/h3-13H,14H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 467.32 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 4861249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).