6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid

C20H15NO5 — CID 11501161

IUPAC6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C20H15NO5/c22-20(23)17-3-1-2-15(21-17)11-24-16-7-4-13(5-8-16)14-6-9-18-19(10-14)26-12-25-18/h1-10H,11-12H2,(H,22,23)
InChIKeyWLZYUWTZWJUGPH-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.75
Rot. Bonds5

About 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid

6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid (PubChem CID 11501161) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid
PubChem CID11501161
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C20H15NO5/c22-20(23)17-3-1-2-15(21-17)11-24-16-7-4-13(5-8-16)14-6-9-18-19(10-14)26-12-25-18/h1-10H,11-12H2,(H,22,23)
InChIKeyWLZYUWTZWJUGPH-UHFFFAOYSA-N
XLogP3.75
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid (CID 11501161) is 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(COc2ccc(-c3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid?
The InChIKey is WLZYUWTZWJUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c22-20(23)17-3-1-2-15(21-17)11-24-16-7-4-13(5-8-16)14-6-9-18-19(10-14)26-12-25-18/h1-10H,11-12H2,(H,22,23).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid?
6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11501161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).