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

C20H17FO3 — CID 2016141

IUPAC(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
SMILESCC(C)=CCOc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O
InChIInChI=1S/C20H17FO3/c1-13(2)8-9-23-16-6-7-17-18(12-16)24-19(20(17)22)11-14-4-3-5-15(21)10-14/h3-8,10-12H,9H2,1-2H3/b19-11-
InChIKeyRSBMIQOGWNPOPL-ODLFYWEKSA-N
MW324.35 g/mol
LogP4.79
Rot. Bonds4

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

(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one (PubChem CID 2016141) has the molecular formula C20H17FO3 and a molecular weight of 324.35 g/mol. Its IUPAC name is (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
PubChem CID2016141
Molecular FormulaC20H17FO3
Molecular Weight324.35 g/mol
Exact Mass324.12
IUPAC Name(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
SMILESCC(C)=CCOc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O
InChIInChI=1S/C20H17FO3/c1-13(2)8-9-23-16-6-7-17-18(12-16)24-19(20(17)22)11-14-4-3-5-15(21)10-14/h3-8,10-12H,9H2,1-2H3/b19-11-
InChIKeyRSBMIQOGWNPOPL-ODLFYWEKSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 54.79
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

(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4975050
2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6532601
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2027965
6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 3446264
methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5096299
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3768846
methyl (2R)-2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5423730

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one (CID 2016141) is (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one is CC(C)=CCOc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O.
What is the InChIKey of (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one?
The InChIKey is RSBMIQOGWNPOPL-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H17FO3/c1-13(2)8-9-23-16-6-7-17-18(12-16)24-19(20(17)22)11-14-4-3-5-15(21)10-14/h3-8,10-12H,9H2,1-2H3/b19-11-.
What are the key properties of (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one?
(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one has a molecular weight of 324.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one is sourced from PubChem (CID 2016141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).