2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid

C24H23NO6 — CID 59599576

IUPAC2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid
SMILESCCCc1c(OCc2cccc(Oc3cc(C(=O)O)ccn3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H23NO6/c1-3-5-20-21(9-8-19(15(2)26)23(20)27)30-14-16-6-4-7-18(12-16)31-22-13-17(24(28)29)10-11-25-22/h4,6-13,27H,3,5,14H2,1-2H3,(H,28,29)
InChIKeyGQWHBTWXIOOKRT-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.01
Rot. Bonds9

About 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid

2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid (PubChem CID 59599576) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid
PubChem CID59599576
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid
SMILESCCCc1c(OCc2cccc(Oc3cc(C(=O)O)ccn3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H23NO6/c1-3-5-20-21(9-8-19(15(2)26)23(20)27)30-14-16-6-4-7-18(12-16)31-22-13-17(24(28)29)10-11-25-22/h4,6-13,27H,3,5,14H2,1-2H3,(H,28,29)
InChIKeyGQWHBTWXIOOKRT-UHFFFAOYSA-N
XLogP5.01
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid (CID 59599576) is 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid is CCCc1c(OCc2cccc(Oc3cc(C(=O)O)ccn3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid?
The InChIKey is GQWHBTWXIOOKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-3-5-20-21(9-8-19(15(2)26)23(20)27)30-14-16-6-4-7-18(12-16)31-22-13-17(24(28)29)10-11-25-22/h4,6-13,27H,3,5,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid?
2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 59599576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).