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

C25H21BrO4 — CID 2027367

IUPAC(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OCc3cc(C)ccc3C)ccc2C1=O
InChIInChI=1S/C25H21BrO4/c1-15-4-5-16(2)18(10-15)14-29-20-7-8-21-23(13-20)30-24(25(21)27)12-17-11-19(26)6-9-22(17)28-3/h4-13H,14H2,1-3H3/b24-12-
InChIKeyRGWBWTPQFJDWLU-MSXFZWOLSA-N
MW465.34 g/mol
LogP6.27
Rot. Bonds5

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

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one (PubChem CID 2027367) has the molecular formula C25H21BrO4 and a molecular weight of 465.34 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
PubChem CID2027367
Molecular FormulaC25H21BrO4
Molecular Weight465.34 g/mol
Exact Mass464.06
IUPAC Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OCc3cc(C)ccc3C)ccc2C1=O
InChIInChI=1S/C25H21BrO4/c1-15-4-5-16(2)18(10-15)14-29-20-7-8-21-23(13-20)30-24(25(21)27)12-17-11-19(26)6-9-22(17)28-3/h4-13H,14H2,1-3H3/b24-12-
InChIKeyRGWBWTPQFJDWLU-MSXFZWOLSA-N
XLogP6.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 56.27
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

2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 3701326
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861249
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6519974
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656
6-[(2-methylphenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4266889
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
2-[[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4901216
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
(2Z)-2-[(2,6-dichlorophenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 6316610
(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 2011537

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one (CID 2027367) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one is COc1ccc(Br)cc1/C=C1\Oc2cc(OCc3cc(C)ccc3C)ccc2C1=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is RGWBWTPQFJDWLU-MSXFZWOLSA-N. The full InChI is InChI=1S/C25H21BrO4/c1-15-4-5-16(2)18(10-15)14-29-20-7-8-21-23(13-20)30-24(25(21)27)12-17-11-19(26)6-9-22(17)28-3/h4-13H,14H2,1-3H3/b24-12-.
What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 465.34 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 2027367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).