2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid

C17H11FO5 — CID 4975050

IUPAC2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)OC(=Cc1cccc(F)c1)C2=O
InChIInChI=1S/C17H11FO5/c18-11-3-1-2-10(6-11)7-15-17(21)13-5-4-12(8-14(13)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20)
InChIKeyFVRDOSBEKUYWHU-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.91
Rot. Bonds4

About 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid

2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid (PubChem CID 4975050) has the molecular formula C17H11FO5 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
PubChem CID4975050
Molecular FormulaC17H11FO5
Molecular Weight314.27 g/mol
Exact Mass314.06
IUPAC Name2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)OC(=Cc1cccc(F)c1)C2=O
InChIInChI=1S/C17H11FO5/c18-11-3-1-2-10(6-11)7-15-17(21)13-5-4-12(8-14(13)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20)
InChIKeyFVRDOSBEKUYWHU-UHFFFAOYSA-N
XLogP2.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6532601
benzyl 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3768846
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
CID 2016141
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 2018369
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 2027965
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
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 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid (CID 4975050) is 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)OC(=Cc1cccc(F)c1)C2=O.
What is the InChIKey of 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid?
The InChIKey is FVRDOSBEKUYWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO5/c18-11-3-1-2-10(6-11)7-15-17(21)13-5-4-12(8-14(13)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20).
What are the key properties of 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid?
2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid has a molecular weight of 314.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid is sourced from PubChem (CID 4975050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).