3-(5-formylfuran-2-yl)benzoic acid

C12H8O4 — CID 612216

IUPAC3-(5-formylfuran-2-yl)benzoic acid
SMILESO=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C12H8O4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H,(H,14,15)
InChIKeyWOAXPFPTVKBPAC-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.46
Rot. Bonds3

About 3-(5-formylfuran-2-yl)benzoic acid

3-(5-formylfuran-2-yl)benzoic acid (PubChem CID 612216) has the molecular formula C12H8O4 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3-(5-formylfuran-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-formylfuran-2-yl)benzoic acid
PubChem CID612216
Molecular FormulaC12H8O4
Molecular Weight216.19 g/mol
Exact Mass216.04
IUPAC Name3-(5-formylfuran-2-yl)benzoic acid
SMILESO=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C12H8O4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H,(H,14,15)
InChIKeyWOAXPFPTVKBPAC-UHFFFAOYSA-N
XLogP2.46
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-formylfuran-2-yl)benzoic acid?
The IUPAC name of 3-(5-formylfuran-2-yl)benzoic acid (CID 612216) is 3-(5-formylfuran-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-formylfuran-2-yl)benzoic acid?
The canonical SMILES for 3-(5-formylfuran-2-yl)benzoic acid is O=Cc1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-(5-formylfuran-2-yl)benzoic acid?
The InChIKey is WOAXPFPTVKBPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H,(H,14,15).
What are the key properties of 3-(5-formylfuran-2-yl)benzoic acid?
3-(5-formylfuran-2-yl)benzoic acid has a molecular weight of 216.19 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formylfuran-2-yl)benzoic acid is sourced from PubChem (CID 612216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).