1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid

C16H10O4 — CID 54100217

IUPAC1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=Cc1ccccc1
InChIInChI=1S/C16H10O4/c17-15(18)11-6-7-12-13(9-11)16(19)20-14(12)8-10-4-2-1-3-5-10/h1-9H,(H,17,18)
InChIKeyNAALDQVLQVNZNC-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.05
Rot. Bonds2

About 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid

1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid (PubChem CID 54100217) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid
PubChem CID54100217
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC2=Cc1ccccc1
InChIInChI=1S/C16H10O4/c17-15(18)11-6-7-12-13(9-11)16(19)20-14(12)8-10-4-2-1-3-5-10/h1-9H,(H,17,18)
InChIKeyNAALDQVLQVNZNC-UHFFFAOYSA-N
XLogP3.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.05
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

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
3-benzylidene-5-chloro-2-benzofuran-1-one
CID 156772309
(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
CID 97033870
2-fluoro-5-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 163197494
2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 78121297
azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 88694929
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308
2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 88695752
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261

Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid (CID 54100217) is 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)OC2=Cc1ccccc1.
What is the InChIKey of 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid?
The InChIKey is NAALDQVLQVNZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c17-15(18)11-6-7-12-13(9-11)16(19)20-14(12)8-10-4-2-1-3-5-10/h1-9H,(H,17,18).
What are the key properties of 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid?
1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 54100217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).