4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid

C24H23NO6 — CID 139755793

IUPAC4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid
SMILESCCCCc1cc(-c2ccc3c(c2)OCO3)c(C(=O)O)c(Oc2ccc(OC)cc2)n1
InChIInChI=1S/C24H23NO6/c1-3-4-5-16-13-19(15-6-11-20-21(12-15)30-14-29-20)22(24(26)27)23(25-16)31-18-9-7-17(28-2)8-10-18/h6-13H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyYVQVQTUXOFIFBE-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.32
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid (PubChem CID 139755793) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid
PubChem CID139755793
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid
SMILESCCCCc1cc(-c2ccc3c(c2)OCO3)c(C(=O)O)c(Oc2ccc(OC)cc2)n1
InChIInChI=1S/C24H23NO6/c1-3-4-5-16-13-19(15-6-11-20-21(12-15)30-14-29-20)22(24(26)27)23(25-16)31-18-9-7-17(28-2)8-10-18/h6-13H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyYVQVQTUXOFIFBE-UHFFFAOYSA-N
XLogP5.32
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344670
2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid
CID 139755830
(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344679
2-(1,3-benzodioxol-5-yloxy)-6-butyl-5-(3-hydroxyprop-1-enyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 139755968
6-butyl-5-hydroxy-2-(4-methoxyphenyl)pyridine-3,4-dicarboxylic acid
CID 175431890
ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
CID 24987281
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
6-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 11501161
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
2-(1,3-benzodioxol-5-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360789
[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670468

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid (CID 139755793) is 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid is CCCCc1cc(-c2ccc3c(c2)OCO3)c(C(=O)O)c(Oc2ccc(OC)cc2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid?
The InChIKey is YVQVQTUXOFIFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-3-4-5-16-13-19(15-6-11-20-21(12-15)30-14-29-20)22(24(26)27)23(25-16)31-18-9-7-17(28-2)8-10-18/h6-13H,3-5,14H2,1-2H3,(H,26,27).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid has a molecular weight of 421.45 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 139755793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).