6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

C22H22O6 — CID 3830880

IUPAC6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C22H22O6/c1-13(2)12-27-15-6-7-16-18(10-15)28-21(22(16)23)9-14-8-19(25-4)20(26-5)11-17(14)24-3/h6-11H,1,12H2,2-5H3
InChIKeyNMGLQCVYIGZBEB-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.28
Rot. Bonds7

About 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 3830880) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID3830880
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C22H22O6/c1-13(2)12-27-15-6-7-16-18(10-15)28-21(22(16)23)9-14-8-19(25-4)20(26-5)11-17(14)24-3/h6-11H,1,12H2,2-5H3
InChIKeyNMGLQCVYIGZBEB-UHFFFAOYSA-N
XLogP4.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3640913
2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 5265273
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
CID 2002858
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666
2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 3778988
[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
5-amino-5-oxo-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid
CID 4966171
5-(diaminomethylideneamino)-2-[[2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]pentanoic acid
CID 4839840
[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 3761439
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068
2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
CID 110207484

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 3830880) is 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is C=C(C)COc1ccc2c(c1)OC(=Cc1cc(OC)c(OC)cc1OC)C2=O.
What is the InChIKey of 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is NMGLQCVYIGZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-13(2)12-27-15-6-7-16-18(10-15)28-21(22(16)23)9-14-8-19(25-4)20(26-5)11-17(14)24-3/h6-11H,1,12H2,2-5H3.
What are the key properties of 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 382.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 3830880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).