3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

C24H23NO4 — CID 158359004

About 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 158359004) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 158359004
• Molecular Formula: C24H23NO4
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.16
• IUPAC Name: 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: Cc1ccc(Oc2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C24H23NO4/c1-16-2-6-19(7-3-16)29-20-8-9-21-17(11-13-28-23(21)14-20)4-5-18-15-25-12-10-22(18)24(26)27/h2-3,6-10,12,14-15,17H,4-5,11,13H2,1H3,(H,26,27)
• InChIKey: QSBCAELRRPKNFZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid (CID 158359004) is 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is Cc1ccc(Oc2ccc3c(c2)OCCC3CCc2cnccc2C(=O)O)cc1.

What is the InChIKey of 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is QSBCAELRRPKNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-16-2-6-19(7-3-16)29-20-8-9-21-17(11-13-28-23(21)14-20)4-5-18-15-25-12-10-22(18)24(26)27/h2-3,6-10,12,14-15,17H,4-5,11,13H2,1H3,(H,26,27).

What are the key properties of 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(4-methylphenoxy)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158359004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).