3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

C25H24FNO3 — CID 149190357

About 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 149190357) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 149190357
• Molecular Formula: C25H24FNO3
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.17
• IUPAC Name: 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: Cc1cc(F)ccc1Oc1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C25H24FNO3/c1-16-13-20(26)7-10-24(16)30-21-8-9-22-17(3-2-4-18(22)14-21)5-6-19-15-27-12-11-23(19)25(28)29/h7-15,17H,2-6H2,1H3,(H,28,29)/t17-/m0/s1
• InChIKey: XCRXDAMLGUZKDV-KRWDZBQOSA-N
• XLogP: 6.07
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid (CID 149190357) is 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1cc(F)ccc1Oc1ccc2c(c1)CCC[C@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is XCRXDAMLGUZKDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-16-13-20(26)7-10-24(16)30-21-8-9-22-17(3-2-4-18(22)14-21)5-6-19-15-27-12-11-23(19)25(28)29/h7-15,17H,2-6H2,1H3,(H,28,29)/t17-/m0/s1.

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

3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-6-(4-fluoro-2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 149190357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).