3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid

C13H13NO4 — CID 43153171

IUPAC3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1COCCc1ccccn1
InChIInChI=1S/C13H13NO4/c15-13(16)12-10(4-8-18-12)9-17-7-5-11-3-1-2-6-14-11/h1-4,6,8H,5,7,9H2,(H,15,16)
InChIKeyVRXUHUZPGOHOCK-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.13
Rot. Bonds6

About 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid

3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid (PubChem CID 43153171) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid
PubChem CID43153171
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1COCCc1ccccn1
InChIInChI=1S/C13H13NO4/c15-13(16)12-10(4-8-18-12)9-17-7-5-11-3-1-2-6-14-11/h1-4,6,8H,5,7,9H2,(H,15,16)
InChIKeyVRXUHUZPGOHOCK-UHFFFAOYSA-N
XLogP2.13
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid?
The IUPAC name of 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid (CID 43153171) is 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid is O=C(O)c1occc1COCCc1ccccn1.
What is the InChIKey of 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid?
The InChIKey is VRXUHUZPGOHOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-13(16)12-10(4-8-18-12)9-17-7-5-11-3-1-2-6-14-11/h1-4,6,8H,5,7,9H2,(H,15,16).
What are the key properties of 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid?
3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethoxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 43153171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).