6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one

C21H20O3 — CID 3446264

IUPAC6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
SMILESCC(C)=CCOc1ccc2c(c1)OC(=Cc1ccccc1C)C2=O
InChIInChI=1S/C21H20O3/c1-14(2)10-11-23-17-8-9-18-19(13-17)24-20(21(18)22)12-16-7-5-4-6-15(16)3/h4-10,12-13H,11H2,1-3H3
InChIKeyZGHIOIBISMGINE-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.96
Rot. Bonds4

About 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one

6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 3446264) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID3446264
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
SMILESCC(C)=CCOc1ccc2c(c1)OC(=Cc1ccccc1C)C2=O
InChIInChI=1S/C21H20O3/c1-14(2)10-11-23-17-8-9-18-19(13-17)24-20(21(18)22)12-16-7-5-4-6-15(16)3/h4-10,12-13H,11H2,1-3H3
InChIKeyZGHIOIBISMGINE-UHFFFAOYSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
CID 4973228
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301
(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
CID 2016141
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
(2Z)-6-[(3,4-dichlorophenyl)methoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2019431
[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
CID 2024606
methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5096299
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 71457118

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one (CID 3446264) is 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one is CC(C)=CCOc1ccc2c(c1)OC(=Cc1ccccc1C)C2=O.
What is the InChIKey of 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is ZGHIOIBISMGINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-14(2)10-11-23-17-8-9-18-19(13-17)24-20(21(18)22)12-16-7-5-4-6-15(16)3/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one?
6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 320.39 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 3446264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).