6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid

C24H23NO6 — CID 59599515

IUPAC6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid
SMILESCCCc1c(OCc2ccc(Oc3ccc(C(=O)O)cn3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H23NO6/c1-3-4-20-21(11-10-19(15(2)26)23(20)27)30-14-16-5-8-18(9-6-16)31-22-12-7-17(13-25-22)24(28)29/h5-13,27H,3-4,14H2,1-2H3,(H,28,29)
InChIKeyFZEPVWHNXIQZFG-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.01
Rot. Bonds9

About 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid

6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 59599515) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid
PubChem CID59599515
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid
SMILESCCCc1c(OCc2ccc(Oc3ccc(C(=O)O)cn3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H23NO6/c1-3-4-20-21(11-10-19(15(2)26)23(20)27)30-14-16-5-8-18(9-6-16)31-22-12-7-17(13-25-22)24(28)29/h5-13,27H,3-4,14H2,1-2H3,(H,28,29)
InChIKeyFZEPVWHNXIQZFG-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 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid (CID 59599515) is 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid is CCCc1c(OCc2ccc(Oc3ccc(C(=O)O)cn3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is FZEPVWHNXIQZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-3-4-20-21(11-10-19(15(2)26)23(20)27)30-14-16-5-8-18(9-6-16)31-22-12-7-17(13-25-22)24(28)29/h5-13,27H,3-4,14H2,1-2H3,(H,28,29).
What are the key properties of 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid?
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-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 6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 59599515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).