2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid

C16H9FO4 — CID 78121297

IUPAC2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
SMILESO=C(O)c1cc(C=C2OC(=O)c3ccccc32)ccc1F
InChIInChI=1S/C16H9FO4/c17-13-6-5-9(7-12(13)15(18)19)8-14-10-3-1-2-4-11(10)16(20)21-14/h1-8H,(H,18,19)
InChIKeyFAZXGENUOIVDTH-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.19
Rot. Bonds2

About 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid

2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid (PubChem CID 78121297) has the molecular formula C16H9FO4 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
PubChem CID78121297
Molecular FormulaC16H9FO4
Molecular Weight284.24 g/mol
Exact Mass284.05
IUPAC Name2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
SMILESO=C(O)c1cc(C=C2OC(=O)c3ccccc32)ccc1F
InChIInChI=1S/C16H9FO4/c17-13-6-5-9(7-12(13)15(18)19)8-14-10-3-1-2-4-11(10)16(20)21-14/h1-8H,(H,18,19)
InChIKeyFAZXGENUOIVDTH-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 163197494
(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one
CID 18444356
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
(3E)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 18444361
(3Z)-3-[(3,5-difluorophenyl)methylidene]-2-benzofuran-1-one
CID 15892031
methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate
CID 169220399
1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 154231043
1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid
CID 54100217
1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one
CID 166492320
2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 6447057
3-benzylidene-5-chloro-2-benzofuran-1-one
CID 156772309
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid (CID 78121297) is 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid is O=C(O)c1cc(C=C2OC(=O)c3ccccc32)ccc1F.
What is the InChIKey of 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid?
The InChIKey is FAZXGENUOIVDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FO4/c17-13-6-5-9(7-12(13)15(18)19)8-14-10-3-1-2-4-11(10)16(20)21-14/h1-8H,(H,18,19).
What are the key properties of 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid?
2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid has a molecular weight of 284.24 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid is sourced from PubChem (CID 78121297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).