3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid

C22H27NO3 — CID 159396673

About 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid

3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid (PubChem CID 159396673) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid
• PubChem CID: 159396673
• Molecular Formula: C22H27NO3
• Molecular Weight: 353.46 g/mol
• Exact Mass: 353.20
• IUPAC Name: 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid
• SMILES: CCCOc1ccc2c(c1C)CCCC2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C22H27NO3/c1-3-13-26-21-10-9-19-16(5-4-6-18(19)15(21)2)7-8-17-14-23-12-11-20(17)22(24)25/h9-12,14,16H,3-8,13H2,1-2H3,(H,24,25)
• InChIKey: BVGAHRFNINNNNW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.46
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid (CID 159396673) is 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid is CCCOc1ccc2c(c1C)CCCC2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid?

The InChIKey is BVGAHRFNINNNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-13-26-21-10-9-19-16(5-4-6-18(19)15(21)2)7-8-17-14-23-12-11-20(17)22(24)25/h9-12,14,16H,3-8,13H2,1-2H3,(H,24,25).

What are the key properties of 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid?

3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-methyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159396673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).