2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid

C23H21NO8 — CID 139755830

IUPAC2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C)nc(Oc3ccc4c(c3)OCO4)c2C(=O)O)c(OCCO)c1
InChIInChI=1S/C23H21NO8/c1-13-9-17(16-5-3-14(28-2)10-19(16)29-8-7-25)21(23(26)27)22(24-13)32-15-4-6-18-20(11-15)31-12-30-18/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,26,27)
InChIKeyKGBASNYSQWITEG-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.66
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid

2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid (PubChem CID 139755830) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid
PubChem CID139755830
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C)nc(Oc3ccc4c(c3)OCO4)c2C(=O)O)c(OCCO)c1
InChIInChI=1S/C23H21NO8/c1-13-9-17(16-5-3-14(28-2)10-19(16)29-8-7-25)21(23(26)27)22(24-13)32-15-4-6-18-20(11-15)31-12-30-18/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,26,27)
InChIKeyKGBASNYSQWITEG-UHFFFAOYSA-N
XLogP3.66
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-4-[2-(3-chloropropoxy)-4-methoxyphenyl]pyridine-3-carbonitrile
CID 139755893
4-(1,3-benzodioxol-5-yl)-6-butyl-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid
CID 139755793
[4-(1,3-benzodioxol-5-yloxy)-2-(4-methoxyphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670468
[2-(1,3-benzodioxol-5-yloxy)-4-methoxyphenyl]methanamine
CID 81298813
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
CID 82140683
3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-[4-methoxy-2-(methoxymethoxy)phenyl]-6-propoxyindene-2-carboxylic acid
CID 18427705
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370618
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid (CID 139755830) is 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid is COc1ccc(-c2cc(C)nc(Oc3ccc4c(c3)OCO4)c2C(=O)O)c(OCCO)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is KGBASNYSQWITEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO8/c1-13-9-17(16-5-3-14(28-2)10-19(16)29-8-7-25)21(23(26)27)22(24-13)32-15-4-6-18-20(11-15)31-12-30-18/h3-6,9-11,25H,7-8,12H2,1-2H3,(H,26,27).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid?
2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 439.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-4-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 139755830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).