3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid

C14H11NO4 — CID 43244453

IUPAC3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid
SMILESN#CCc1ccc(OCc2ccoc2C(=O)O)cc1
InChIInChI=1S/C14H11NO4/c15-7-5-10-1-3-12(4-2-10)19-9-11-6-8-18-13(11)14(16)17/h1-4,6,8H,5,9H2,(H,16,17)
InChIKeyIHBUIMHKKQXSNG-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.62
Rot. Bonds5

About 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid

3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 43244453) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid
PubChem CID43244453
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid
SMILESN#CCc1ccc(OCc2ccoc2C(=O)O)cc1
InChIInChI=1S/C14H11NO4/c15-7-5-10-1-3-12(4-2-10)19-9-11-6-8-18-13(11)14(16)17/h1-4,6,8H,5,9H2,(H,16,17)
InChIKeyIHBUIMHKKQXSNG-UHFFFAOYSA-N
XLogP2.62
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid (CID 43244453) is 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid is N#CCc1ccc(OCc2ccoc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is IHBUIMHKKQXSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c15-7-5-10-1-3-12(4-2-10)19-9-11-6-8-18-13(11)14(16)17/h1-4,6,8H,5,9H2,(H,16,17).
What are the key properties of 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid?
3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43244453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).