2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one

C26H24O5 — CID 3701326

IUPAC2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCc4cc(C)ccc4C)ccc3C2=O)c(OC)c1
InChIInChI=1S/C26H24O5/c1-16-5-6-17(2)19(11-16)15-30-21-9-10-22-24(14-21)31-25(26(22)27)12-18-7-8-20(28-3)13-23(18)29-4/h5-14H,15H2,1-4H3
InChIKeySZMNSBLIYLNLAV-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.52
Rot. Bonds6

About 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one

2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one (PubChem CID 3701326) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
PubChem CID3701326
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCc4cc(C)ccc4C)ccc3C2=O)c(OC)c1
InChIInChI=1S/C26H24O5/c1-16-5-6-17(2)19(11-16)15-30-21-9-10-22-24(14-21)31-25(26(22)27)12-18-7-8-20(28-3)13-23(18)29-4/h5-14H,15H2,1-4H3
InChIKeySZMNSBLIYLNLAV-UHFFFAOYSA-N
XLogP5.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.52
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-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 2027367
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
6-[(2-methylphenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4266889
(2E)-6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 2011537
(2Z)-2-[(2,6-dichlorophenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 6316610
6-[(2,5-dimethylphenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3323511
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5096301
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567
2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266097
6-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(2,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4905913

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one (CID 3701326) is 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one is COc1ccc(C=C2Oc3cc(OCc4cc(C)ccc4C)ccc3C2=O)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is SZMNSBLIYLNLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5/c1-16-5-6-17(2)19(11-16)15-30-21-9-10-22-24(14-21)31-25(26(22)27)12-18-7-8-20(28-3)13-23(18)29-4/h5-14H,15H2,1-4H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one?
2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 416.47 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 3701326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).